CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192135 (2534497)

Formula C₃₁H₂₇N₇O₅

MW 577.6

InChIKey SBHYXGMXVZWIKR-VWIKZMAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.34

logP 6.106

PSA 173.49

MR 161.018

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.89338

PM7_Total_Energy_ev -6950.24013

PM7_Electronic_Energy_ev -62115.99291

PM7_Dipole_Debye 2.02536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 587.71

PM7_COSMO_Volue_cubic_ang 661.85

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.9998786802030457

OPENEYE_Name 5-[4-[[5-amino-3-[4-(methylcarbamoyl)anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]-2-benzyloxy-benzoic acid

SMILES c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)C(=O)NC)N

Canonical_SMILES CNC(=O)c1ccc(cc1)Nc1nn(c(n1)N)C(=O)Nc1ccc(cc1)c1ccc(c(c1)C(=O)O)OCc1ccccc1

InChI 1/C31H27N7O5/c1-33-27(39)21-9-14-23(15-10-21)34-30-36-29(32)38(37-30)31(42)35-24-12-7-20(8-13-24)22-11-16-26(25(17-22)28(40)41)43-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,39)(H,35,42)(H,40,41)(H3,32,34,36,37)/f/h33-35,40H,32H2

InChI_3D 1S/C31H27N7O5/c1-33-27(39)21-9-14-23(15-10-21)34-30-36-29(32)38(37-30)31(42)35-24-12-7-20(8-13-24)22-11-16-26(25(17-22)28(40)41)43-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,39)(H,35,42)(H,40,41)(H3,32,34,36,37)

AuxInfo 1/1/N:30,1,2,3,9,10,4,5,7,8,6,11,12,13,14,15,16,31,21,17,19,18,22,23,20,24,27,28,26,25,29,35,38,36,37,32,33,34,39,40,42,41,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(40,41)/F:30,1,2,3,9,10,4,5,7,8,6,11,12,13,14,15,16,31,21,17,19,18,22,23,20,24,27,28,26,25,29,35,38,36,37,32,33,34,39,42,40,41,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d3;d4;s5;d7;s8;d6;;s4d5;s6d16s17;s7d8;s16;d9s10;s13d14;s11d12;s15d20;;;s19;s20;;;s21;s25d26;d25;s26s29s33;s26;s22s25;s23s29;s27s30;d27;d28;d29;s28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s35;s35;s36;s37;s38;s42;/rC:-4.8559,12.062,0;-3.9921,12.5658,0;-4.8573,11.0619,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2434,7.5478,0;-1.2301,-2.7503,0;.354,-3.4579,0;-3.1208,12.0645,0;-3.986,10.5607,0;-.5038,4.5503,0;-2.2388,4.5476,0;-.8202,-1.8325,0;.764,-2.5401,0;-2.2449,8.553,0;-.5084,7.5505,0;-1.3736,6.0517,0;-1.3751,7.0517,0;-.6409,-3.5584,0;-.5099,8.5557,0;-3.1133,11.0594,0;.179,-1.7228,0;-1.3705,4.0413,0;-1.3782,9.0621,0;;-1.308,.9518,0;-1.0488,-4.4714,0;.3568,9.0545,0;-.5022,2.5426,0;-2.4513,-5.4878,0;-2.2465,10.5607,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-1.369,3.0413,0;-2.0434,-4.5748,0;-.462,-5.2812,0;1.2221,8.5532,0;.363,3.0439,0;.3582,10.0545,0;-1.3797,10.0621,0;-5.2893,12.3113,0;-3.9936,13.0658,0;-5.2903,10.8119,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6757,7.2966,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-2.6889,12.3165,0;-3.9867,10.0607,0;-.0697,4.3022,0;-2.6722,4.2983,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;-2.6791,8.8011,0;-.0754,7.3005,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;-1.9972,10.9941,0;-2.4959,10.1273,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-1.8016,2.7906,0;-2.3368,-4.1699,0;.7916,10.3038,0;

Duplicates CHEMBL5192135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.sdf

Formula	C₃₁H₂₇N₇O₅
MW	577.6
InChIKey	SBHYXGMXVZWIKR-VWIKZMAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.34
logP	6.106
PSA	173.49
MR	161.018
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.89338
PM7_Total_Energy_ev	-6950.24013
PM7_Electronic_Energy_ev	-62115.99291
PM7_Dipole_Debye	2.02536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	587.71
PM7_COSMO_Volue_cubic_ang	661.85
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.9998786802030457
OPENEYE_Name	5-[4-[[5-amino-3-[4-(methylcarbamoyl)anilino]-1,2,4-triazole-1-carbonyl]amino]phenyl]-2-benzyloxy-benzoic acid
SMILES	c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)C(=O)NC)N
Canonical_SMILES	CNC(=O)c1ccc(cc1)Nc1nn(c(n1)N)C(=O)Nc1ccc(cc1)c1ccc(c(c1)C(=O)O)OCc1ccccc1
InChI	1/C31H27N7O5/c1-33-27(39)21-9-14-23(15-10-21)34-30-36-29(32)38(37-30)31(42)35-24-12-7-20(8-13-24)22-11-16-26(25(17-22)28(40)41)43-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,39)(H,35,42)(H,40,41)(H3,32,34,36,37)/f/h33-35,40H,32H2
InChI_3D	1S/C31H27N7O5/c1-33-27(39)21-9-14-23(15-10-21)34-30-36-29(32)38(37-30)31(42)35-24-12-7-20(8-13-24)22-11-16-26(25(17-22)28(40)41)43-18-19-5-3-2-4-6-19/h2-17H,18H2,1H3,(H,33,39)(H,35,42)(H,40,41)(H3,32,34,36,37)
AuxInfo	1/1/N:30,1,2,3,9,10,4,5,7,8,6,11,12,13,14,15,16,31,21,17,19,18,22,23,20,24,27,28,26,25,29,35,38,36,37,32,33,34,39,40,42,41,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(40,41)/F:30,1,2,3,9,10,4,5,7,8,6,11,12,13,14,15,16,31,21,17,19,18,22,23,20,24,27,28,26,25,29,35,38,36,37,32,33,34,39,42,40,41,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d3;d4;s5;d7;s8;d6;;s4d5;s6d16s17;s7d8;s16;d9s10;s13d14;s11d12;s15d20;;;s19;s20;;;s21;s25d26;d25;s26s29s33;s26;s22s25;s23s29;s27s30;d27;d28;d29;s28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s35;s35;s36;s37;s38;s42;/rC:-4.8559,12.062,0;-3.9921,12.5658,0;-4.8573,11.0619,0;-.5054,5.5555,0;-2.2404,5.5528,0;-2.2434,7.5478,0;-1.2301,-2.7503,0;.354,-3.4579,0;-3.1208,12.0645,0;-3.986,10.5607,0;-.5038,4.5503,0;-2.2388,4.5476,0;-.8202,-1.8325,0;.764,-2.5401,0;-2.2449,8.553,0;-.5084,7.5505,0;-1.3736,6.0517,0;-1.3751,7.0517,0;-.6409,-3.5584,0;-.5099,8.5557,0;-3.1133,11.0594,0;.179,-1.7228,0;-1.3705,4.0413,0;-1.3782,9.0621,0;;-1.308,.9518,0;-1.0488,-4.4714,0;.3568,9.0545,0;-.5022,2.5426,0;-2.4513,-5.4878,0;-2.2465,10.5607,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-1.369,3.0413,0;-2.0434,-4.5748,0;-.462,-5.2812,0;1.2221,8.5532,0;.363,3.0439,0;.3582,10.0545,0;-1.3797,10.0621,0;-5.2893,12.3113,0;-3.9936,13.0658,0;-5.2903,10.8119,0;-.0731,5.8068,0;-2.6734,5.8028,0;-2.6757,7.2966,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-2.6889,12.3165,0;-3.9867,10.0607,0;-.0697,4.3022,0;-2.6722,4.2983,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;-2.6791,8.8011,0;-.0754,7.3005,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;-1.9972,10.9941,0;-2.4959,10.1273,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-1.8016,2.7906,0;-2.3368,-4.1699,0;.7916,10.3038,0;
Duplicates	CHEMBL5192135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192135.sdf