CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199542_s0_p7 (2542521)

Formula C₅₀H₆₆N₅O₇

MW 849.1

InChIKey YKSZHRNCWHWDGN-DPIWCDKGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 128

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 132

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.89

logP 7.5125

PSA 147.58

MR 251.932

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.23333

PM7_Total_Energy_ev -10025.339

PM7_Electronic_Energy_ev -130092.23172

PM7_Dipole_Debye 37.70411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -3.371

PM7_COSMO_Area_square_ang 828.46

PM7_COSMO_Volue_cubic_ang 1111.09

PM7_Electron_Affinity_ev 3.371

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -6.522

PM7_Electronigativity_ev 6.522

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 6.749680101555062

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(~{E},1~{S})-4-[(2~{R})-3-methoxy-2-[[4-(4-methoxyphenyl)phenyl]methyl]-5-oxo-2~{H}-pyrrol-1-yl]-4-oxo-1-(2-phenylethyl)but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-1-methyl-piperidin-1-ium-4-carboxamide

SMILES c1ccc(cc1)CCC(C=CC(=O)N2C(=O)C=C(C2Cc3ccc(cc3)c4ccc(cc4)OC)OC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C5CC[NH+](CC5)C

Canonical_SMILES COC1=CC(=O)N([C@@H]1Cc1ccc(cc1)c1ccc(cc1)OC)C(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CC[N@@H+](CC1)C)CC(C)C)CC(C)C)CCc1ccccc1

InChI 1/C50H65N5O7/c1-33(2)29-42(53-50(60)43(30-34(3)4)52-48(58)39-25-27-54(5)28-26-39)49(59)51-40(20-15-35-11-9-8-10-12-35)21-24-46(56)55-44(45(62-7)32-47(55)57)31-36-13-16-37(17-14-36)38-18-22-41(61-6)23-19-38/h8-14,16-19,21-24,32-34,39-40,42-44H,15,20,25-31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)/p+1/fC50H66N5O7/h51-54H/q+1

InChI_3D 1S/C50H65N5O7/c1-33(2)29-42(53-50(60)43(30-34(3)4)52-48(58)39-25-27-54(5)28-26-39)49(59)51-40(20-15-35-11-9-8-10-12-35)21-24-46(56)55-44(45(62-7)32-47(55)57)31-36-13-16-37(17-14-36)38-18-22-41(61-6)23-19-38/h8-14,16-19,21-24,32-34,39-40,42-44H,15,20,25-31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)/p+1/b24-21+/t40-,42-,43-,44+/m0/s1

AuxInfo 1/1/N:34,35,36,37,38,39,40,1,2,3,8,9,10,11,42,4,5,6,7,43,23,12,13,22,28,29,30,31,44,45,41,19,49,50,17,16,14,15,33,46,18,47,48,32,20,24,21,25,26,27,54,53,55,52,51,57,56,58,59,60,61,62/E:(1,2)(3,4)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;s10d11;d8s9;s12d13;;d19;s19;;w22;s22;;;;;;s28;s29;s20;s25s28s29;;;;;;;;s16s32;s17;s42;;;s23s43;s26s44;s27s45;s34s35s44;s36s37s45;s21s24s32;s30s31s38;s25s48;s26s46;s27s47;d21;d24;d25;d26;d27;s18s39;s20s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s53;s54;s55;s52;/rC:8.9072,-.3433,0;9.0828,-1.3278,0;7.9689,.0024,0;6.5172,-9.4338,0;4.8858,-8.843,0;5.8379,-11.3096,0;4.2065,-10.7188,0;8.3122,-1.9732,0;7.1982,-.643,0;6.8594,-8.4886,0;5.2281,-7.8979,0;5.4956,-12.2547,0;3.8643,-11.6639,0;5.5321,-9.6062,0;5.1916,-10.5464,0;6.2166,-7.7159,0;7.3659,-1.6341,0;4.5071,-12.4367,0;7.037,-3.5124,0;7.6812,-4.2793,0;6.1111,-3.89,0;4.472,-5.1872,0;4.2993,-4.2022,0;5.4113,-5.5301,0;1.1236,-1.3417,0;3.4389,-2.9662,0;1.9839,-2.5777,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.153,-5.1302,0;;1.4708,-5.4414,0;2.0672,-6.7237,0;3.6419,.1151,0;5.0506,-.0095,0;-1.1275,3.3488,0;4.8106,-14.1419,0;9.2393,-5.0358,0;6.8125,-6.0705,0;6.5993,-2.2761,0;5.8326,-2.9182,0;2.7531,-4.8449,0;3.5173,-1.2936,0;5.0659,-3.5602,0;3.096,-3.9056,0;2.7506,-1.9356,0;2.4101,-5.7843,0;4.2839,-.6515,0;6.178,-4.8881,0;0,2.0104,0;2.1086,-1.169,0;4.4239,-2.7935,0;2.1566,-3.5627,0;5.263,-3.3602,0;5.584,-6.5151,0;.7807,-2.281,0;2.7969,-2.1996,0;1.0446,-2.2348,0;4.1666,-13.3769,0;8.6786,-4.2077,0;9.2906,-.0223,0;9.5527,-1.4986,0;7.8832,.495,0;6.8386,-9.8167,0;4.3937,-8.9313,0;6.33,-11.2212,0;3.8851,-10.3358,0;8.4,-2.4654,0;6.729,-.4702,0;7.3519,-8.4025,0;4.9049,-7.5163,0;5.8188,-12.6362,0;3.3718,-11.7501,0;7.1571,-3.027,0;4.0886,-5.5082,0;3.8296,-4.0308,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.6029,-5.3484,0;-.321,-.3833,0;1.6422,-4.9717,0;1.2993,-5.9111,0;1.0011,-5.2699,0;1.5975,-6.5522,0;2.5369,-6.8951,0;1.8957,-7.1934,0;3.2586,-.2059,0;4.0252,.4361,0;3.3209,.4985,0;4.7296,.3738,0;5.4339,.3115,0;5.3716,-.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;5.1931,-13.8199,0;4.4281,-14.4639,0;5.1326,-14.5244,0;8.8253,-5.3161,0;9.6533,-4.7555,0;9.5196,-5.4498,0;7.2826,-6.2407,0;6.3424,-5.9002,0;6.9203,-2.6594,0;6.2783,-1.8928,0;6.1536,-3.3015,0;5.5116,-2.5348,0;2.2834,-4.6735,0;3.2227,-5.0164,0;3.1962,-.9103,0;3.8383,-1.6769,0;5.387,-3.9435,0;3.5657,-4.0771,0;3.0716,-2.319,0;2.8798,-5.9558,0;4.605,-1.0349,0;2.28,-.6993,0;4.5954,-2.3238,0;1.7733,-3.8837,0;.3221,2.3928,0;

Duplicates CHEMBL5199542_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.sdf

Formula	C₅₀H₆₆N₅O₇
MW	849.1
InChIKey	YKSZHRNCWHWDGN-DPIWCDKGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	128
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	132
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.89
logP	7.5125
PSA	147.58
MR	251.932
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.23333
PM7_Total_Energy_ev	-10025.339
PM7_Electronic_Energy_ev	-130092.23172
PM7_Dipole_Debye	37.70411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-3.371
PM7_COSMO_Area_square_ang	828.46
PM7_COSMO_Volue_cubic_ang	1111.09
PM7_Electron_Affinity_ev	3.371
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-6.522
PM7_Electronigativity_ev	6.522
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	6.749680101555062
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-[[(~{E},1~{S})-4-[(2~{R})-3-methoxy-2-[[4-(4-methoxyphenyl)phenyl]methyl]-5-oxo-2~{H}-pyrrol-1-yl]-4-oxo-1-(2-phenylethyl)but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-1-methyl-piperidin-1-ium-4-carboxamide
SMILES	c1ccc(cc1)CCC(C=CC(=O)N2C(=O)C=C(C2Cc3ccc(cc3)c4ccc(cc4)OC)OC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C5CC[NH+](CC5)C
Canonical_SMILES	COC1=CC(=O)N([C@@H]1Cc1ccc(cc1)c1ccc(cc1)OC)C(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CC[N@@H+](CC1)C)CC(C)C)CC(C)C)CCc1ccccc1
InChI	1/C50H65N5O7/c1-33(2)29-42(53-50(60)43(30-34(3)4)52-48(58)39-25-27-54(5)28-26-39)49(59)51-40(20-15-35-11-9-8-10-12-35)21-24-46(56)55-44(45(62-7)32-47(55)57)31-36-13-16-37(17-14-36)38-18-22-41(61-6)23-19-38/h8-14,16-19,21-24,32-34,39-40,42-44H,15,20,25-31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)/p+1/fC50H66N5O7/h51-54H/q+1
InChI_3D	1S/C50H65N5O7/c1-33(2)29-42(53-50(60)43(30-34(3)4)52-48(58)39-25-27-54(5)28-26-39)49(59)51-40(20-15-35-11-9-8-10-12-35)21-24-46(56)55-44(45(62-7)32-47(55)57)31-36-13-16-37(17-14-36)38-18-22-41(61-6)23-19-38/h8-14,16-19,21-24,32-34,39-40,42-44H,15,20,25-31H2,1-7H3,(H,51,59)(H,52,58)(H,53,60)/p+1/b24-21+/t40-,42-,43-,44+/m0/s1
AuxInfo	1/1/N:34,35,36,37,38,39,40,1,2,3,8,9,10,11,42,4,5,6,7,43,23,12,13,22,28,29,30,31,44,45,41,19,49,50,17,16,14,15,33,46,18,47,48,32,20,24,21,25,26,27,54,53,55,52,51,57,56,58,59,60,61,62/E:(1,2)(3,4)(9,10)(11,12)(13,14)(16,17)(18,19)(22,23)(25,26)(27,28)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;s10d11;d8s9;s12d13;;d19;s19;;w22;s22;;;;;;s28;s29;s20;s25s28s29;;;;;;;;s16s32;s17;s42;;;s23s43;s26s44;s27s45;s34s35s44;s36s37s45;s21s24s32;s30s31s38;s25s48;s26s46;s27s47;d21;d24;d25;d26;d27;s18s39;s20s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s53;s54;s55;s52;/rC:8.9072,-.3433,0;9.0828,-1.3278,0;7.9689,.0024,0;6.5172,-9.4338,0;4.8858,-8.843,0;5.8379,-11.3096,0;4.2065,-10.7188,0;8.3122,-1.9732,0;7.1982,-.643,0;6.8594,-8.4886,0;5.2281,-7.8979,0;5.4956,-12.2547,0;3.8643,-11.6639,0;5.5321,-9.6062,0;5.1916,-10.5464,0;6.2166,-7.7159,0;7.3659,-1.6341,0;4.5071,-12.4367,0;7.037,-3.5124,0;7.6812,-4.2793,0;6.1111,-3.89,0;4.472,-5.1872,0;4.2993,-4.2022,0;5.4113,-5.5301,0;1.1236,-1.3417,0;3.4389,-2.9662,0;1.9839,-2.5777,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.153,-5.1302,0;;1.4708,-5.4414,0;2.0672,-6.7237,0;3.6419,.1151,0;5.0506,-.0095,0;-1.1275,3.3488,0;4.8106,-14.1419,0;9.2393,-5.0358,0;6.8125,-6.0705,0;6.5993,-2.2761,0;5.8326,-2.9182,0;2.7531,-4.8449,0;3.5173,-1.2936,0;5.0659,-3.5602,0;3.096,-3.9056,0;2.7506,-1.9356,0;2.4101,-5.7843,0;4.2839,-.6515,0;6.178,-4.8881,0;0,2.0104,0;2.1086,-1.169,0;4.4239,-2.7935,0;2.1566,-3.5627,0;5.263,-3.3602,0;5.584,-6.5151,0;.7807,-2.281,0;2.7969,-2.1996,0;1.0446,-2.2348,0;4.1666,-13.3769,0;8.6786,-4.2077,0;9.2906,-.0223,0;9.5527,-1.4986,0;7.8832,.495,0;6.8386,-9.8167,0;4.3937,-8.9313,0;6.33,-11.2212,0;3.8851,-10.3358,0;8.4,-2.4654,0;6.729,-.4702,0;7.3519,-8.4025,0;4.9049,-7.5163,0;5.8188,-12.6362,0;3.3718,-11.7501,0;7.1571,-3.027,0;4.0886,-5.5082,0;3.8296,-4.0308,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;7.6029,-5.3484,0;-.321,-.3833,0;1.6422,-4.9717,0;1.2993,-5.9111,0;1.0011,-5.2699,0;1.5975,-6.5522,0;2.5369,-6.8951,0;1.8957,-7.1934,0;3.2586,-.2059,0;4.0252,.4361,0;3.3209,.4985,0;4.7296,.3738,0;5.4339,.3115,0;5.3716,-.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;5.1931,-13.8199,0;4.4281,-14.4639,0;5.1326,-14.5244,0;8.8253,-5.3161,0;9.6533,-4.7555,0;9.5196,-5.4498,0;7.2826,-6.2407,0;6.3424,-5.9002,0;6.9203,-2.6594,0;6.2783,-1.8928,0;6.1536,-3.3015,0;5.5116,-2.5348,0;2.2834,-4.6735,0;3.2227,-5.0164,0;3.1962,-.9103,0;3.8383,-1.6769,0;5.387,-3.9435,0;3.5657,-4.0771,0;3.0716,-2.319,0;2.8798,-5.9558,0;4.605,-1.0349,0;2.28,-.6993,0;4.5954,-2.3238,0;1.7733,-3.8837,0;.3221,2.3928,0;
Duplicates	CHEMBL5199542_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199542_s0_p7.sdf