CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102620 (2763)

Formula C₃₅H₃₂N₆O₄

MW 600.68

InChIKey AYEAMZDTWLXZIJ-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.95

logP 6.8673

PSA 133.27

MR 176.001

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.42528

PM7_Total_Energy_ev -7026.91537

PM7_Electronic_Energy_ev -76124.03356

PM7_Dipole_Debye 11.74816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 538.23

PM7_COSMO_Volue_cubic_ang 735.52

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.2702236613243882

OPENEYE_Name 2-hydroxy-5-[(~{Z})-[4-[(~{Z})-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-1-phenyl-prop-1-enyl]phenyl]azo]benzoic acid

SMILES c1ccc(cc1)C(=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)c5ccc(cc5)N=Nc6ccc(c(c6)C(=O)O)O

Canonical_SMILES O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)/C=C(c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)/c1ccccc1

InChI 1/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/f/h44H

InChI_3D 1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20-,39-38-

AuxInfo 1/1/N:34,1,2,3,4,5,6,7,8,9,10,11,12,29,30,14,31,32,13,25,15,35,24,33,16,17,20,21,26,18,19,22,23,28,27,36,37,38,39,41,40,44,43,42,45/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(44,45)/F:34,1,2,3,4,5,6,7,8,9,10,11,12,29,30,14,31,32,13,25,15,35,24,33,16,17,20,21,26,18,19,22,23,28,27,36,37,38,39,41,40,44,43,45,42/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;;d4s5;s6d7;s13;s15;s8d9;s10d13;s12d19;s11d18;;;s16s17w25;s18;s25;;;s29;s30;s29s30;s24;s33;s14d15;s19d24;s20;s21w38;s22s24s35;s28s31s32;d27;d28;s23;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s44;s45;/rC:6.799,9.0626,0;7.6838,8.5965,0;5.9499,8.5343,0;7.7198,7.5919,0;5.9859,7.5297,0;9.2988,5.7671,0;8.4857,4.2345,0;10.1868,5.2961,0;9.3737,3.7634,0;13.6891,4.4184,0;14.5771,3.9473,0;.868,.5079,0;12.876,2.8857,0;;.868,-1.5037,0;6.8711,7.0535,0;8.4528,5.234,0;13.764,2.4146,0;1.736,-1.0071,0;10.2288,4.2918,0;12.8431,3.8852,0;1.736,0,0;14.619,2.943,0;3.2858,-.5036,0;6.0593,5.5234,0;6.9069,6.0541,0;13.7969,1.4152,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;11.1122,3.8231,0;11.9597,4.3539,0;2.6938,.311,0;5.2476,3.9933,0;12.9478,.887,0;6.9785,4.0554,0;15.5024,2.4744,0;14.6789,.9439,0;6.7811,9.5622,0;8.1072,8.8624,0;5.5085,8.7693,0;8.1622,7.3589,0;5.5614,7.2656,0;9.2802,6.2668,0;8.0616,3.9697,0;10.6098,5.5627,0;9.3902,3.2637,0;13.6705,4.918,0;15.0001,4.2139,0;.868,1.0079,0;12.4519,2.621,0;-.4337,.2487,0;.8677,-2.0037,0;5.6176,5.7577,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;15.9262,2.7397,0;14.6953,.4442,0;

Duplicates CHEMBL102620;CHEMBL319691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.sdf

Formula	C₃₅H₃₂N₆O₄
MW	600.68
InChIKey	AYEAMZDTWLXZIJ-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.95
logP	6.8673
PSA	133.27
MR	176.001
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.42528
PM7_Total_Energy_ev	-7026.91537
PM7_Electronic_Energy_ev	-76124.03356
PM7_Dipole_Debye	11.74816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	538.23
PM7_COSMO_Volue_cubic_ang	735.52
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.2702236613243882
OPENEYE_Name	2-hydroxy-5-[(~{Z})-[4-[(~{Z})-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-1-phenyl-prop-1-enyl]phenyl]azo]benzoic acid
SMILES	c1ccc(cc1)C(=CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)c5ccc(cc5)N=Nc6ccc(c(c6)C(=O)O)O
Canonical_SMILES	O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)/C=C(c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)/c1ccccc1
InChI	1/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/f/h44H
InChI_3D	1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20-,39-38-
AuxInfo	1/1/N:34,1,2,3,4,5,6,7,8,9,10,11,12,29,30,14,31,32,13,25,15,35,24,33,16,17,20,21,26,18,19,22,23,28,27,36,37,38,39,41,40,44,43,42,45/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(44,45)/F:34,1,2,3,4,5,6,7,8,9,10,11,12,29,30,14,31,32,13,25,15,35,24,33,16,17,20,21,26,18,19,22,23,28,27,36,37,38,39,41,40,44,43,45,42/E:(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;;d4s5;s6d7;s13;s15;s8d9;s10d13;s12d19;s11d18;;;s16s17w25;s18;s25;;;s29;s30;s29s30;s24;s33;s14d15;s19d24;s20;s21w38;s22s24s35;s28s31s32;d27;d28;s23;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s44;s45;/rC:6.799,9.0626,0;7.6838,8.5965,0;5.9499,8.5343,0;7.7198,7.5919,0;5.9859,7.5297,0;9.2988,5.7671,0;8.4857,4.2345,0;10.1868,5.2961,0;9.3737,3.7634,0;13.6891,4.4184,0;14.5771,3.9473,0;.868,.5079,0;12.876,2.8857,0;;.868,-1.5037,0;6.8711,7.0535,0;8.4528,5.234,0;13.764,2.4146,0;1.736,-1.0071,0;10.2288,4.2918,0;12.8431,3.8852,0;1.736,0,0;14.619,2.943,0;3.2858,-.5036,0;6.0593,5.5234,0;6.9069,6.0541,0;13.7969,1.4152,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;11.1122,3.8231,0;11.9597,4.3539,0;2.6938,.311,0;5.2476,3.9933,0;12.9478,.887,0;6.9785,4.0554,0;15.5024,2.4744,0;14.6789,.9439,0;6.7811,9.5622,0;8.1072,8.8624,0;5.5085,8.7693,0;8.1622,7.3589,0;5.5614,7.2656,0;9.2802,6.2668,0;8.0616,3.9697,0;10.6098,5.5627,0;9.3902,3.2637,0;13.6705,4.918,0;15.0001,4.2139,0;.868,1.0079,0;12.4519,2.621,0;-.4337,.2487,0;.8677,-2.0037,0;5.6176,5.7577,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;3.4784,1.1075,0;2.5273,1.4166,0;15.9262,2.7397,0;14.6953,.4442,0;
Duplicates	CHEMBL102620;CHEMBL319691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102620.sdf