CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192926 (2535375)

Formula C₃₄H₃₄N₄O₃

MW 546.67

InChIKey GYKCYSOIGJXGKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 6.46266

PSA 97.43

MR 162.127

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57967

PM7_Total_Energy_ev -6264.03929

PM7_Electronic_Energy_ev -64051.19296

PM7_Dipole_Debye 8.27947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 550.12

PM7_COSMO_Volue_cubic_ang 688.43

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 2.7595588853838064

OPENEYE_Name methyl (~{E})-3-[3-[[3-cyano-4-[2-cyano-4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

SMILES C(#N)c1cc(ccc1c2ccc(cc2C#N)N(C)C)CN(c3cccc(c3)C=CC(=O)OC)C(=O)C4CCCCC4

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1C#N)N(C)C

InChI 1/C34H34N4O3/c1-37(2)29-14-16-32(28(20-29)22-36)31-15-12-25(18-27(31)21-35)23-38(34(40)26-9-5-4-6-10-26)30-11-7-8-24(19-30)13-17-33(39)41-3/h7-8,11-20,26H,4-6,9-10,23H2,1-3H3

InChI_3D 1S/C34H34N4O3/c1-37(2)29-14-16-32(28(20-29)22-36)31-15-12-25(18-27(31)21-35)23-38(34(40)26-9-5-4-6-10-26)30-11-7-8-24(19-30)13-17-33(39)41-3/h7-8,11-20,26H,4-6,9-10,23H2,1-3H3/b17-13+

AuxInfo 1/0/N:31,32,33,25,26,27,3,6,28,29,8,7,21,9,4,5,22,10,12,11,1,2,34,17,18,30,13,14,19,20,15,16,23,24,35,36,38,37,39,40,41/E:(1,2)(5,6)(9,10)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s3;d5;;;;s1s10;s2s11;s4d13;s5d14s15;s6d12;s7d10;s9d11;d8s12;s17;w21;s22;;;s25;s25;s26;s27;s24s28s29;;;;s18;t1;t2;s20s24s34;s19s31s32;d23;d24;s23s33;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:4.3428,3.5168,0;4.119,7.3894,0;-.8675,.4975,0;2.6085,5.5181,0;5.8533,5.3881,0;;1.738,5.0155,0;-.8675,1.5027,0;6.7238,5.8907,0;2.6055,3.513,0;5.8563,7.3932,0;.8675,1.5027,0;3.476,4.0156,0;4.9857,6.8906,0;3.4731,5.0156,0;4.9887,5.8906,0;.8675,.4975,0;1.7321,4.0104,0;6.7297,6.8958,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4618,6.8958,0;7.5957,8.3958,0;4.3287,-1.5075,0;.866,3.5104,0;5.2095,3.0181,0;3.2522,7.8881,0;0,3.0104,0;7.5957,7.3958,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;2.6092,6.0181,0;5.8525,4.8881,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;7.1561,5.6394,0;2.607,3.013,0;5.8548,7.8932,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2118,6.4628,0;8.7118,7.3288,0;8.8948,6.6458,0;8.0957,8.3958,0;7.0957,8.3958,0;7.5957,8.8958,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates CHEMBL5192926

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.sdf

Formula	C₃₄H₃₄N₄O₃
MW	546.67
InChIKey	GYKCYSOIGJXGKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	6.46266
PSA	97.43
MR	162.127
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57967
PM7_Total_Energy_ev	-6264.03929
PM7_Electronic_Energy_ev	-64051.19296
PM7_Dipole_Debye	8.27947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	550.12
PM7_COSMO_Volue_cubic_ang	688.43
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	2.7595588853838064
OPENEYE_Name	methyl (~{E})-3-[3-[[3-cyano-4-[2-cyano-4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILES	C(#N)c1cc(ccc1c2ccc(cc2C#N)N(C)C)CN(c3cccc(c3)C=CC(=O)OC)C(=O)C4CCCCC4
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)C#N)c1ccc(cc1C#N)N(C)C
InChI	1/C34H34N4O3/c1-37(2)29-14-16-32(28(20-29)22-36)31-15-12-25(18-27(31)21-35)23-38(34(40)26-9-5-4-6-10-26)30-11-7-8-24(19-30)13-17-33(39)41-3/h7-8,11-20,26H,4-6,9-10,23H2,1-3H3
InChI_3D	1S/C34H34N4O3/c1-37(2)29-14-16-32(28(20-29)22-36)31-15-12-25(18-27(31)21-35)23-38(34(40)26-9-5-4-6-10-26)30-11-7-8-24(19-30)13-17-33(39)41-3/h7-8,11-20,26H,4-6,9-10,23H2,1-3H3/b17-13+
AuxInfo	1/0/N:31,32,33,25,26,27,3,6,28,29,8,7,21,9,4,5,22,10,12,11,1,2,34,17,18,30,13,14,19,20,15,16,23,24,35,36,38,37,39,40,41/E:(1,2)(5,6)(9,10)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s3;d5;;;;s1s10;s2s11;s4d13;s5d14s15;s6d12;s7d10;s9d11;d8s12;s17;w21;s22;;;s25;s25;s26;s27;s24s28s29;;;;s18;t1;t2;s20s24s34;s19s31s32;d23;d24;s23s33;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:4.3428,3.5168,0;4.119,7.3894,0;-.8675,.4975,0;2.6085,5.5181,0;5.8533,5.3881,0;;1.738,5.0155,0;-.8675,1.5027,0;6.7238,5.8907,0;2.6055,3.513,0;5.8563,7.3932,0;.8675,1.5027,0;3.476,4.0156,0;4.9857,6.8906,0;3.4731,5.0156,0;4.9887,5.8906,0;.8675,.4975,0;1.7321,4.0104,0;6.7297,6.8958,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4618,6.8958,0;7.5957,8.3958,0;4.3287,-1.5075,0;.866,3.5104,0;5.2095,3.0181,0;3.2522,7.8881,0;0,3.0104,0;7.5957,7.3958,0;2.5952,-2.505,0;-1.7321,3.0104,0;3.4634,-1.0063,0;-1.3001,.2469,0;2.6092,6.0181,0;5.8525,4.8881,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;7.1561,5.6394,0;2.607,3.013,0;5.8548,7.8932,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2118,6.4628,0;8.7118,7.3288,0;8.8948,6.6458,0;8.0957,8.3958,0;7.0957,8.3958,0;7.5957,8.8958,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	CHEMBL5192926
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192926.sdf