CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188611_s0_p7 (2530600)

Formula C₅₁H₇₄N₇O₁₁

MW 961.19

InChIKey SEBLPVIREBEPGM-OAQISZNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 143

Number_Heavy_Atoms 69

Number_Rings 4

Number_Bonds 146

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 8.48

logP 7.6522

PSA 240.46

MR 260.983

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.07073

PM7_Total_Energy_ev -11811.01235

PM7_Electronic_Energy_ev -184329.83903

PM7_Dipole_Debye 13.29691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev -2.983

PM7_COSMO_Area_square_ang 792.55

PM7_COSMO_Volue_cubic_ang 1222.71

PM7_Electron_Affinity_ev 2.983

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.046

PM7_Electronigativity_ev 7.046

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 6.109539256706867

OPENEYE_Name [(1~{S})-1-[(~{S})-cyclohexyl-[(1~{S},2~{S})-2-[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-1-[[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]methyl]-3-phenyl-propoxy]carbonyloxy-methoxy]carbonyl-2-methyl-propyl]ammonium

SMILES c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)OC(=O)OC(C4CCCCC4)OC(=O)C(C(C)C)[NH3+])NC(=O)C(C(C)(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccccc1)OC(=O)O[C@@H](C1CCCCC1)OC(=O)[C@H](C(C)C)[NH3+])Cc1ccc(cc1)c1ccccn1

InChI 1/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/p+1/fC51H74N7O11/h52,54-57H/q+1

InChI_3D 1S/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/p+1/t38-,39-,40-,41+,42+,46-/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,36,37,38,39,1,24,2,3,25,26,4,5,8,9,27,28,12,10,11,6,7,13,40,41,42,47,15,16,14,29,17,48,49,45,43,44,18,19,20,46,21,22,23,50,51,53,52,54,56,57,55,58,59,60,61,62,63,64,66,67,69,65,68/E:(1,2)(3,4,5)(6,7,8)(13,14)(15,16)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;s24;s24;s25;s26;s27s28;;;;;;;;;;;s15;s16;;s18;s19;s20;s29;s30s31s45;s40;s42s48;s32s33s34s43;s35s36s37s44;d13s17;s45;s18s48;s19;s21s43;s22s44;s41s42s55;d18;d19;d20;d21;d22;d23;s20s46;s21s38;s22s39;s23s46;s23s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s53;s53;s54;s55;s56;s57;s53;/rC:5.2369,11.7555,0;6.1029,11.2554,0;4.3679,11.2605,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;6.1,10.2502,0;4.365,10.2553,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;5.231,9.7451,0;3.479,3.0002,0;.8675,1.5027,0;6.7254,7.8567,0;6.0756,2.4925,0;2.225,7.736,0;8.587,6.3512,0;5.4376,1.1284,0;3.7174,5.1335,0;-1.2763,5.4922,0;-.632,6.257,0;-.9416,4.5499,0;.3571,6.0776,0;.0474,4.3705,0;.7018,5.1334,0;.3626,8.9735,0;.7327,10.3385,0;9.7254,7.8478,0;8.7283,8.8508,0;8.7224,6.8508,0;8.6692,.9849,0;7.3021,.6229,0;8.3072,2.352,0;7.7166,4.8537,0;5.4325,-.6037,0;5.2258,7.9951,0;4.3465,3.4976,0;5.217,4.9951,0;7.7254,7.8537,0;6.9401,1.99,0;1.7276,8.6035,0;2.2199,6.0039,0;1.2301,9.471,0;5.2229,6.9951,0;5.2199,5.9951,0;8.7254,7.8508,0;7.8047,1.4874,0;0,2.0104,0;2.5951,9.1009,0;6.2229,6.9921,0;6.0786,3.4925,0;7.7225,6.8537,0;6.4376,1.1254,0;5.214,3.9951,0;6.228,8.7242,0;5.2081,1.9951,0;3.225,7.733,0;9.4545,6.8486,0;4.9402,1.9959,0;4.2148,4.266,0;1.7225,6.8714,0;8.584,5.3512,0;4.935,.2638,0;2.7174,5.1364,0;4.2199,5.998,0;5.2384,12.2555,0;6.5363,11.5047,0;3.936,11.5124,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;6.533,10.0002,0;3.9305,10.0079,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7108,5.2448,0;-1.5962,5.8765,0;-1.0642,6.5083,0;-.4591,6.7262,0;-.9446,4.0499,0;-1.4346,4.4664,0;.3586,6.5776,0;.8496,6.1639,0;.4782,4.1166,0;-.1268,3.9018,0;1.0206,4.7482,0;.6114,8.5398,0;.1139,9.4073,0;-.0711,8.7248,0;1.1665,10.5872,0;.299,10.0897,0;.484,10.7722,0;9.7239,7.3478,0;9.7269,8.3478,0;10.2254,7.8463,0;9.2283,8.8493,0;8.2284,8.8522,0;8.7298,9.3508,0;8.2224,6.8522,0;9.2224,6.8493,0;8.721,6.3508,0;8.9205,1.4172,0;8.418,.5526,0;9.1015,.7336,0;6.8699,.8742,0;7.7344,.3716,0;7.0509,.1906,0;7.875,2.6033,0;8.7395,2.1007,0;8.5585,2.7843,0;7.4678,5.2875,0;7.9653,4.42,0;7.2828,4.605,0;4.9987,-.8524,0;5.8662,-.3549,0;5.6812,-1.0374,0;5.7258,7.9936,0;4.7258,7.9965,0;4.0978,3.9314,0;4.5952,3.0639,0;5.717,4.9936,0;4.717,4.9966,0;7.7269,8.3537,0;7.1914,2.4223,0;1.2938,8.3547,0;2.6537,6.2527,0;1.6639,9.7197,0;4.7229,6.9965,0;5.7199,5.9936,0;2.8438,8.6672,0;2.3464,9.5347,0;6.4716,6.5584,0;6.5123,3.7413,0;7.2887,6.605,0;6.6863,.6917,0;3.0288,9.3496,0;

Duplicates CHEMBL5188611_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.sdf

Formula	C₅₁H₇₄N₇O₁₁
MW	961.19
InChIKey	SEBLPVIREBEPGM-OAQISZNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	143
Number_Heavy_Atoms	69
Number_Rings	4
Number_Bonds	146
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	8.48
logP	7.6522
PSA	240.46
MR	260.983
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.07073
PM7_Total_Energy_ev	-11811.01235
PM7_Electronic_Energy_ev	-184329.83903
PM7_Dipole_Debye	13.29691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	-2.983
PM7_COSMO_Area_square_ang	792.55
PM7_COSMO_Volue_cubic_ang	1222.71
PM7_Electron_Affinity_ev	2.983
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.046
PM7_Electronigativity_ev	7.046
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	6.109539256706867
OPENEYE_Name	[(1~{S})-1-[(~{S})-cyclohexyl-[(1~{S},2~{S})-2-[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-1-[[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]methyl]-3-phenyl-propoxy]carbonyloxy-methoxy]carbonyl-2-methyl-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)OC(=O)OC(C4CCCCC4)OC(=O)C(C(C)C)[NH3+])NC(=O)C(C(C)(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccccc1)OC(=O)O[C@@H](C1CCCCC1)OC(=O)[C@H](C(C)C)[NH3+])Cc1ccc(cc1)c1ccccn1
InChI	1/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/p+1/fC51H74N7O11/h52,54-57H/q+1
InChI_3D	1S/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/p+1/t38-,39-,40-,41+,42+,46-/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,36,37,38,39,1,24,2,3,25,26,4,5,8,9,27,28,12,10,11,6,7,13,40,41,42,47,15,16,14,29,17,48,49,45,43,44,18,19,20,46,21,22,23,50,51,53,52,54,56,57,55,58,59,60,61,62,63,64,66,67,69,65,68/E:(1,2)(3,4,5)(6,7,8)(13,14)(15,16)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;s24;s24;s25;s26;s27s28;;;;;;;;;;;s15;s16;;s18;s19;s20;s29;s30s31s45;s40;s42s48;s32s33s34s43;s35s36s37s44;d13s17;s45;s18s48;s19;s21s43;s22s44;s41s42s55;d18;d19;d20;d21;d22;d23;s20s46;s21s38;s22s39;s23s46;s23s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s53;s53;s54;s55;s56;s57;s53;/rC:5.2369,11.7555,0;6.1029,11.2554,0;4.3679,11.2605,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;6.1,10.2502,0;4.365,10.2553,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;5.231,9.7451,0;3.479,3.0002,0;.8675,1.5027,0;6.7254,7.8567,0;6.0756,2.4925,0;2.225,7.736,0;8.587,6.3512,0;5.4376,1.1284,0;3.7174,5.1335,0;-1.2763,5.4922,0;-.632,6.257,0;-.9416,4.5499,0;.3571,6.0776,0;.0474,4.3705,0;.7018,5.1334,0;.3626,8.9735,0;.7327,10.3385,0;9.7254,7.8478,0;8.7283,8.8508,0;8.7224,6.8508,0;8.6692,.9849,0;7.3021,.6229,0;8.3072,2.352,0;7.7166,4.8537,0;5.4325,-.6037,0;5.2258,7.9951,0;4.3465,3.4976,0;5.217,4.9951,0;7.7254,7.8537,0;6.9401,1.99,0;1.7276,8.6035,0;2.2199,6.0039,0;1.2301,9.471,0;5.2229,6.9951,0;5.2199,5.9951,0;8.7254,7.8508,0;7.8047,1.4874,0;0,2.0104,0;2.5951,9.1009,0;6.2229,6.9921,0;6.0786,3.4925,0;7.7225,6.8537,0;6.4376,1.1254,0;5.214,3.9951,0;6.228,8.7242,0;5.2081,1.9951,0;3.225,7.733,0;9.4545,6.8486,0;4.9402,1.9959,0;4.2148,4.266,0;1.7225,6.8714,0;8.584,5.3512,0;4.935,.2638,0;2.7174,5.1364,0;4.2199,5.998,0;5.2384,12.2555,0;6.5363,11.5047,0;3.936,11.5124,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;6.533,10.0002,0;3.9305,10.0079,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7108,5.2448,0;-1.5962,5.8765,0;-1.0642,6.5083,0;-.4591,6.7262,0;-.9446,4.0499,0;-1.4346,4.4664,0;.3586,6.5776,0;.8496,6.1639,0;.4782,4.1166,0;-.1268,3.9018,0;1.0206,4.7482,0;.6114,8.5398,0;.1139,9.4073,0;-.0711,8.7248,0;1.1665,10.5872,0;.299,10.0897,0;.484,10.7722,0;9.7239,7.3478,0;9.7269,8.3478,0;10.2254,7.8463,0;9.2283,8.8493,0;8.2284,8.8522,0;8.7298,9.3508,0;8.2224,6.8522,0;9.2224,6.8493,0;8.721,6.3508,0;8.9205,1.4172,0;8.418,.5526,0;9.1015,.7336,0;6.8699,.8742,0;7.7344,.3716,0;7.0509,.1906,0;7.875,2.6033,0;8.7395,2.1007,0;8.5585,2.7843,0;7.4678,5.2875,0;7.9653,4.42,0;7.2828,4.605,0;4.9987,-.8524,0;5.8662,-.3549,0;5.6812,-1.0374,0;5.7258,7.9936,0;4.7258,7.9965,0;4.0978,3.9314,0;4.5952,3.0639,0;5.717,4.9936,0;4.717,4.9966,0;7.7269,8.3537,0;7.1914,2.4223,0;1.2938,8.3547,0;2.6537,6.2527,0;1.6639,9.7197,0;4.7229,6.9965,0;5.7199,5.9936,0;2.8438,8.6672,0;2.3464,9.5347,0;6.4716,6.5584,0;6.5123,3.7413,0;7.2887,6.605,0;6.6863,.6917,0;3.0288,9.3496,0;
Duplicates	CHEMBL5188611_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p7.sdf