CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187641 (2529563)

Formula C₃₅H₃₉N₃O₃

MW 549.71

InChIKey KLRUJFMKLVPOIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.27

logP 7.36958

PSA 73.64

MR 167.026

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46494

PM7_Total_Energy_ev -6269.29265

PM7_Electronic_Energy_ev -66518.50487

PM7_Dipole_Debye 4.85636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.02

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 550.24

PM7_COSMO_Volue_cubic_ang 714.44

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.02

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 2.5312077131258457

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

SMILES C(#N)c1cc(ccc1c2ccc(cc2)N(C)C)CN(c3cccc(c3)C=CC(=O)OC(C)C)C(=O)C4CCCCC4

Canonical_SMILES N#Cc1cc(ccc1c1ccc(cc1)N(C)C)CN(C(=O)C1CCCCC1)c1cccc(c1)/C=C/C(=O)OC(C)C

InChI 1/C35H39N3O3/c1-25(2)41-34(39)20-14-26-9-8-12-32(22-26)38(35(40)29-10-6-5-7-11-29)24-27-13-19-33(30(21-27)23-36)28-15-17-31(18-16-28)37(3)4/h8-9,12-22,25,29H,5-7,10-11,24H2,1-4H3

InChI_3D 1S/C35H39N3O3/c1-25(2)41-34(39)20-14-26-9-8-12-32(22-26)38(35(40)29-10-6-5-7-11-29)24-27-13-19-33(30(21-27)23-36)28-15-17-31(18-16-28)37(3)4/h8-9,12-22,25,29H,5-7,10-11,24H2,1-4H3/b20-14+

AuxInfo 1/0/N:30,31,32,33,24,25,26,2,6,27,28,8,7,20,4,5,9,10,3,21,11,12,1,34,35,16,17,14,29,13,18,19,15,22,23,36,38,37,39,40,41/E:(1,2)(3,4)(6,7)(10,11)(15,16)(17,18)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;s2;d4;s5;;;s1s11;s4d5;s3d13s14;s6d12;s7d11;s9d10;d8s12;s16;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;;s17;s30s31;t1;s19s23s34;s18s32s33;d22;d23;s22s35;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:4.3428,3.5168,0;-.8675,.4975,0;2.6085,5.5181,0;5.8533,5.3881,0;4.9857,6.8906,0;;1.738,5.0155,0;-.8675,1.5027,0;6.7238,5.8907,0;5.8563,7.3932,0;2.6055,3.513,0;.8675,1.5027,0;3.476,4.0156,0;4.9887,5.8906,0;3.4731,5.0156,0;.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;3.9618,-2.141,0;2.9592,-3.8716,0;8.4618,6.8958,0;7.5957,8.3958,0;.866,3.5104,0;3.4605,-3.0063,0;5.2095,3.0181,0;0,3.0104,0;7.5957,7.3958,0;3.4634,-1.0063,0;-1.7321,3.0104,0;2.5952,-2.505,0;-1.3001,.2469,0;2.6092,6.0181,0;5.8525,4.8881,0;4.5524,7.14,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;7.1561,5.6394,0;5.8548,7.8932,0;2.607,3.013,0;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;4.3944,-2.3916,0;3.5291,-1.8903,0;4.2124,-1.7083,0;2.5266,-3.6209,0;3.3919,-4.1222,0;2.7086,-4.3042,0;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;.616,3.9434,0;1.116,3.0774,0;3.8931,-3.2569,0;

Duplicates CHEMBL5187641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.sdf

Formula	C₃₅H₃₉N₃O₃
MW	549.71
InChIKey	KLRUJFMKLVPOIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.27
logP	7.36958
PSA	73.64
MR	167.026
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46494
PM7_Total_Energy_ev	-6269.29265
PM7_Electronic_Energy_ev	-66518.50487
PM7_Dipole_Debye	4.85636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.02
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	550.24
PM7_COSMO_Volue_cubic_ang	714.44
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.02
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	2.5312077131258457
OPENEYE_Name	isopropyl (~{E})-3-[3-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILES	C(#N)c1cc(ccc1c2ccc(cc2)N(C)C)CN(c3cccc(c3)C=CC(=O)OC(C)C)C(=O)C4CCCCC4
Canonical_SMILES	N#Cc1cc(ccc1c1ccc(cc1)N(C)C)CN(C(=O)C1CCCCC1)c1cccc(c1)/C=C/C(=O)OC(C)C
InChI	1/C35H39N3O3/c1-25(2)41-34(39)20-14-26-9-8-12-32(22-26)38(35(40)29-10-6-5-7-11-29)24-27-13-19-33(30(21-27)23-36)28-15-17-31(18-16-28)37(3)4/h8-9,12-22,25,29H,5-7,10-11,24H2,1-4H3
InChI_3D	1S/C35H39N3O3/c1-25(2)41-34(39)20-14-26-9-8-12-32(22-26)38(35(40)29-10-6-5-7-11-29)24-27-13-19-33(30(21-27)23-36)28-15-17-31(18-16-28)37(3)4/h8-9,12-22,25,29H,5-7,10-11,24H2,1-4H3/b20-14+
AuxInfo	1/0/N:30,31,32,33,24,25,26,2,6,27,28,8,7,20,4,5,9,10,3,21,11,12,1,34,35,16,17,14,29,13,18,19,15,22,23,36,38,37,39,40,41/E:(1,2)(3,4)(6,7)(10,11)(15,16)(17,18)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;s2;d4;s5;;;s1s11;s4d5;s3d13s14;s6d12;s7d11;s9d10;d8s12;s16;w20;s21;;;s24;s24;s25;s26;s23s27s28;;;;;s17;s30s31;t1;s19s23s34;s18s32s33;d22;d23;s22s35;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:4.3428,3.5168,0;-.8675,.4975,0;2.6085,5.5181,0;5.8533,5.3881,0;4.9857,6.8906,0;;1.738,5.0155,0;-.8675,1.5027,0;6.7238,5.8907,0;5.8563,7.3932,0;2.6055,3.513,0;.8675,1.5027,0;3.476,4.0156,0;4.9887,5.8906,0;3.4731,5.0156,0;.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;3.9618,-2.141,0;2.9592,-3.8716,0;8.4618,6.8958,0;7.5957,8.3958,0;.866,3.5104,0;3.4605,-3.0063,0;5.2095,3.0181,0;0,3.0104,0;7.5957,7.3958,0;3.4634,-1.0063,0;-1.7321,3.0104,0;2.5952,-2.505,0;-1.3001,.2469,0;2.6092,6.0181,0;5.8525,4.8881,0;4.5524,7.14,0;0,-.5,0;1.3057,5.2668,0;-1.3012,1.7514,0;7.1561,5.6394,0;5.8548,7.8932,0;2.607,3.013,0;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;4.3944,-2.3916,0;3.5291,-1.8903,0;4.2124,-1.7083,0;2.5266,-3.6209,0;3.3919,-4.1222,0;2.7086,-4.3042,0;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;.616,3.9434,0;1.116,3.0774,0;3.8931,-3.2569,0;
Duplicates	CHEMBL5187641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187641.sdf