CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199592_p7_t0 (2542577)

Formula C₄₇H₇₀N₉O₆

MW 857.13

InChIKey JCHRAPWYUDIDKR-DVHHKQCANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 132

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 136

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.69

logP 5.8001

PSA 222.13

MR 246.883

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.91991

PM7_Total_Energy_ev -10163.47849

PM7_Electronic_Energy_ev -132517.66288

PM7_Dipole_Debye 9.38539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -2.369

PM7_COSMO_Area_square_ang 865.17

PM7_COSMO_Volue_cubic_ang 1093.82

PM7_Electron_Affinity_ev 2.369

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -6.379

PM7_Electronigativity_ev 6.379

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 5.073770698254364

OPENEYE_Name [(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-3-methyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)butyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2[nH]c(n3)C(CC(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES [NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)cccc2c1ccccc1)CC(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C

InChI 1/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/fC47H70N9O6/h48-49,51-55H/q+1

InChI_3D 1S/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/t35-,36-,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,38,36,39,45,46,47,16,28,9,10,11,40,42,41,43,27,44,12,13,17,18,14,19,15,51,54,48,53,55,56,49,52,50,59,60,61,57,62,58/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;;s13s37;s15s38;s17s36;s18s39;s19;s30s31s37;s32s33s38;s34s35s44;s11d13;s12s13;s15s26s27;s39;s14s44;s17s40;s16s41;s18s42;s19s43;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s49;s51;s51;s52;s53;s54;s55;s56;s51;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-.178,-4.2301,0;-2.0561,-4.8478,0;-4.5539,-3.9754,0;5.1519,-.9977,0;3.652,-2.8638,0;2.42,-3.7299,0;8.7106,-3.3986,0;9.382,-2.6553,0;-.838,-1.7485,0;.0288,-2.2501,0;7.7955,-2.9919,0;8.8795,-1.7855,0;-1.5801,-2.4187,0;-.1781,-3.2301,0;7.902,-1.9975,0;-5.5539,-3.9729,0;6.2857,1.5024,0;7.2858,.5024,0;-4.0611,-6.8427,0;-3.0637,-7.8452,0;1.1881,-5.596,0;2.5541,-5.9619,0;6.152,-1.9976,0;5.2858,.5023,0;-3.0586,-5.8452,0;4.6521,-4.5958,0;4.2858,.5023,0;-3.0561,-4.8452,0;5.152,-1.9977,0;4.1521,-3.7298,0;1.554,-4.23,0;6.2858,.5024,0;-3.0611,-6.8452,0;2.0541,-5.0959,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.1772,-3.3344,0;5.1522,-5.4618,0;.688,-4.73,0;4.2859,-.4977,0;-4.0561,-4.8427,0;4.152,-1.9978,0;3.2861,-4.2299,0;-1.044,-4.7301,0;-1.5583,-5.7151,0;-4.0517,-3.1107,0;6.0179,-.4976,0;2.652,-2.8639,0;2.42,-2.7299,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;9.1148,-3.6928,0;8.4606,-3.8315,0;9.7866,-2.3615,0;9.7162,-3.0272,0;-.5441,-1.344,0;-1.2099,-1.4142,0;.5044,-2.4043,0;.2322,-1.7933,0;7.6409,-3.4674,0;7.3065,-2.8874,0;8.7236,-1.3105,0;9.3359,-1.5815,0;-1.8738,-2.0141,0;-2.0137,-2.6677,0;.3192,-3.282,0;7.8487,-1.5004,0;-5.5551,-4.4729,0;-5.5526,-3.4729,0;-6.0539,-3.9716,0;5.7857,1.5023,0;6.7857,1.5024,0;6.2857,2.0024,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;-4.0624,-7.3427,0;-4.0599,-6.3427,0;-4.5611,-6.8414,0;-2.5637,-7.8465,0;-3.5637,-7.844,0;-3.0649,-8.3452,0;.9381,-5.163,0;1.4381,-6.029,0;.7551,-5.846,0;2.1211,-6.212,0;2.9871,-5.7119,0;2.8042,-6.3949,0;6.152,-2.4976,0;6.1519,-1.4976,0;5.2858,.0023,0;5.2858,1.0023,0;-2.5586,-5.8465,0;-3.5586,-5.844,0;5.0851,-4.3458,0;4.2191,-4.8458,0;4.2858,1.0023,0;-3.0548,-4.3452,0;5.152,-2.4977,0;4.5851,-3.4798,0;1.304,-3.797,0;6.2858,.0024,0;-2.5611,-6.8465,0;2.4871,-4.8459,0;2.8483,1.7923,0;4.7192,-5.7118,0;5.5852,-5.2118,0;.6881,-5.23,0;3.8529,-.7478,0;-4.3072,-5.2751,0;3.9019,-1.5648,0;3.2861,-4.7299,0;5.4022,-5.8948,0;

Duplicates CHEMBL5199592_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.sdf

Formula	C₄₇H₇₀N₉O₆
MW	857.13
InChIKey	JCHRAPWYUDIDKR-DVHHKQCANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	132
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	136
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.69
logP	5.8001
PSA	222.13
MR	246.883
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.91991
PM7_Total_Energy_ev	-10163.47849
PM7_Electronic_Energy_ev	-132517.66288
PM7_Dipole_Debye	9.38539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-2.369
PM7_COSMO_Area_square_ang	865.17
PM7_COSMO_Volue_cubic_ang	1093.82
PM7_Electron_Affinity_ev	2.369
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-6.379
PM7_Electronigativity_ev	6.379
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	5.073770698254364
OPENEYE_Name	[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-3-methyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)butyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2[nH]c(n3)C(CC(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)cccc2c1ccccc1)CC(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI	1/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/fC47H70N9O6/h48-49,51-55H/q+1
InChI_3D	1S/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/p+1/t35-,36-,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,38,36,39,45,46,47,16,28,9,10,11,40,42,41,43,27,44,12,13,17,18,14,19,15,51,54,48,53,55,56,49,52,50,59,60,61,57,62,58/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;;s13s37;s15s38;s17s36;s18s39;s19;s30s31s37;s32s33s38;s34s35s44;s11d13;s12s13;s15s26s27;s39;s14s44;s17s40;s16s41;s18s42;s19s43;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s49;s51;s51;s52;s53;s54;s55;s56;s51;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;-.178,-4.2301,0;-2.0561,-4.8478,0;-4.5539,-3.9754,0;5.1519,-.9977,0;3.652,-2.8638,0;2.42,-3.7299,0;8.7106,-3.3986,0;9.382,-2.6553,0;-.838,-1.7485,0;.0288,-2.2501,0;7.7955,-2.9919,0;8.8795,-1.7855,0;-1.5801,-2.4187,0;-.1781,-3.2301,0;7.902,-1.9975,0;-5.5539,-3.9729,0;6.2857,1.5024,0;7.2858,.5024,0;-4.0611,-6.8427,0;-3.0637,-7.8452,0;1.1881,-5.596,0;2.5541,-5.9619,0;6.152,-1.9976,0;5.2858,.5023,0;-3.0586,-5.8452,0;4.6521,-4.5958,0;4.2858,.5023,0;-3.0561,-4.8452,0;5.152,-1.9977,0;4.1521,-3.7298,0;1.554,-4.23,0;6.2858,.5024,0;-3.0611,-6.8452,0;2.0541,-5.0959,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.1772,-3.3344,0;5.1522,-5.4618,0;.688,-4.73,0;4.2859,-.4977,0;-4.0561,-4.8427,0;4.152,-1.9978,0;3.2861,-4.2299,0;-1.044,-4.7301,0;-1.5583,-5.7151,0;-4.0517,-3.1107,0;6.0179,-.4976,0;2.652,-2.8639,0;2.42,-2.7299,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;9.1148,-3.6928,0;8.4606,-3.8315,0;9.7866,-2.3615,0;9.7162,-3.0272,0;-.5441,-1.344,0;-1.2099,-1.4142,0;.5044,-2.4043,0;.2322,-1.7933,0;7.6409,-3.4674,0;7.3065,-2.8874,0;8.7236,-1.3105,0;9.3359,-1.5815,0;-1.8738,-2.0141,0;-2.0137,-2.6677,0;.3192,-3.282,0;7.8487,-1.5004,0;-5.5551,-4.4729,0;-5.5526,-3.4729,0;-6.0539,-3.9716,0;5.7857,1.5023,0;6.7857,1.5024,0;6.2857,2.0024,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;-4.0624,-7.3427,0;-4.0599,-6.3427,0;-4.5611,-6.8414,0;-2.5637,-7.8465,0;-3.5637,-7.844,0;-3.0649,-8.3452,0;.9381,-5.163,0;1.4381,-6.029,0;.7551,-5.846,0;2.1211,-6.212,0;2.9871,-5.7119,0;2.8042,-6.3949,0;6.152,-2.4976,0;6.1519,-1.4976,0;5.2858,.0023,0;5.2858,1.0023,0;-2.5586,-5.8465,0;-3.5586,-5.844,0;5.0851,-4.3458,0;4.2191,-4.8458,0;4.2858,1.0023,0;-3.0548,-4.3452,0;5.152,-2.4977,0;4.5851,-3.4798,0;1.304,-3.797,0;6.2858,.0024,0;-2.5611,-6.8465,0;2.4871,-4.8459,0;2.8483,1.7923,0;4.7192,-5.7118,0;5.5852,-5.2118,0;.6881,-5.23,0;3.8529,-.7478,0;-4.3072,-5.2751,0;3.9019,-1.5648,0;3.2861,-4.7299,0;5.4022,-5.8948,0;
Duplicates	CHEMBL5199592_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p7_t0.sdf