CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104967_t0 (5156)

Formula C₃₁H₃₇ClN₄O₄

MW 565.11

InChIKey CWWHGYKGRHDFBA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 6.0744

PSA 97.97

MR 163.101

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.0875

PM7_Total_Energy_ev -6499.06672

PM7_Electronic_Energy_ev -72544.93613

PM7_Dipole_Debye 7.08531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 483.89

PM7_COSMO_Volue_cubic_ang 702.07

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.538039483238533

OPENEYE_Name (4~{S},5~{Z})-~{N}-~{tert}-butyl-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-4~{H}-pyridine-3-carboxamide

SMILES c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OCC)COCCn3c4ccccc4nc3C)C)C(=O)NC(C)(C)C)Cl

Canonical_SMILES CCO/C(=C/1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)NC(C)(C)C)C)COCCn1c(C)nc2c1cccc2)/O

InChI 1/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,27,38H,7,16-18H2,1-6H3,(H,35,37)/f/h35H

InChI_3D 1S/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,27,38H,7,16-18H2,1-6H3,(H,35,37)/b30-28+/t27-/m1/s1

AuxInfo 1/1/N:23,22,21,24,25,26,29,1,4,2,3,5,8,6,7,28,30,27,15,13,9,12,10,17,11,14,20,16,18,19,31,40,33,32,35,34,36,37,39,38/E:(4,5,6)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;d14;;s16;s14;w16;s9s14s16;s13;s15;;;;;s17;;s23;s28;s24s25s26;s10d13;s15d17;s11s13s28;s18s31;d18;s19;s19s29;s27s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s37;/rC:7.9876,4.9284,0;;0,1.0058,0;8.8398,5.4516,0;7.1056,5.3997,0;.868,-.4979,0;.868,1.5137,0;8.8097,6.4564,0;7.0755,6.4045,0;1.736,-.0013,0;1.736,1.0058,0;7.9274,6.9379,0;3.2858,.5022,0;4.8672,7.9762,0;3.8834,7.7702,0;5.2229,6.2781,0;4.2391,6.072,0;5.1805,8.9259,0;5.8909,5.5339,0;5.532,7.2291,0;4.2858,.5023,0;3.2187,8.5173,0;6.9164,3.095,0;6.786,11.0288,0;7.4225,9.7659,0;5.5231,10.3924,0;3.93,5.121,0;3.0029,2.2678,0;6.2484,3.8392,0;3.3119,3.2189,0;6.4728,10.0792,0;2.6938,-.3126,0;3.5643,6.817,0;2.6938,1.3168,0;6.1595,9.1295,0;4.5147,9.672,0;6.8694,5.7403,0;5.5804,4.5833,0;3.621,4.1699,0;7.8975,7.9374,0;8.0026,4.4286,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2798,5.2141,0;6.6806,5.1362,0;.8677,-.9979,0;.868,2.0137,0;9.2358,6.718,0;5.8414,7.6219,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.5922,8.8496,0;2.8451,8.1849,0;2.8863,8.8908,0;6.5443,2.761,0;7.2885,3.429,0;7.2504,2.7229,0;6.3112,11.1855,0;7.2608,10.8722,0;6.9426,11.5037,0;7.5791,10.2408,0;7.2658,9.2911,0;7.8973,9.6093,0;5.3665,9.9176,0;5.6797,10.8672,0;5.0483,10.549,0;3.4545,5.2755,0;4.4055,4.9665,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6205,4.1732,0;5.8763,3.5052,0;2.8364,3.3734,0;3.7874,3.0644,0;6.4925,8.7564,0;7.0246,6.2156,0;

Duplicates CHEMBL104967_t0;CHEMBL432393_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.sdf

Formula	C₃₁H₃₇ClN₄O₄
MW	565.11
InChIKey	CWWHGYKGRHDFBA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	6.0744
PSA	97.97
MR	163.101
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.0875
PM7_Total_Energy_ev	-6499.06672
PM7_Electronic_Energy_ev	-72544.93613
PM7_Dipole_Debye	7.08531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	483.89
PM7_COSMO_Volue_cubic_ang	702.07
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.538039483238533
OPENEYE_Name	(4~{S},5~{Z})-~{N}-~{tert}-butyl-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-4~{H}-pyridine-3-carboxamide
SMILES	c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OCC)COCCn3c4ccccc4nc3C)C)C(=O)NC(C)(C)C)Cl
Canonical_SMILES	CCO/C(=C/1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)NC(C)(C)C)C)COCCn1c(C)nc2c1cccc2)/O
InChI	1/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,27,38H,7,16-18H2,1-6H3,(H,35,37)/f/h35H
InChI_3D	1S/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,27,38H,7,16-18H2,1-6H3,(H,35,37)/b30-28+/t27-/m1/s1
AuxInfo	1/1/N:23,22,21,24,25,26,29,1,4,2,3,5,8,6,7,28,30,27,15,13,9,12,10,17,11,14,20,16,18,19,31,40,33,32,35,34,36,37,39,38/E:(4,5,6)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;d14;;s16;s14;w16;s9s14s16;s13;s15;;;;;s17;;s23;s28;s24s25s26;s10d13;s15d17;s11s13s28;s18s31;d18;s19;s19s29;s27s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s37;/rC:7.9876,4.9284,0;;0,1.0058,0;8.8398,5.4516,0;7.1056,5.3997,0;.868,-.4979,0;.868,1.5137,0;8.8097,6.4564,0;7.0755,6.4045,0;1.736,-.0013,0;1.736,1.0058,0;7.9274,6.9379,0;3.2858,.5022,0;4.8672,7.9762,0;3.8834,7.7702,0;5.2229,6.2781,0;4.2391,6.072,0;5.1805,8.9259,0;5.8909,5.5339,0;5.532,7.2291,0;4.2858,.5023,0;3.2187,8.5173,0;6.9164,3.095,0;6.786,11.0288,0;7.4225,9.7659,0;5.5231,10.3924,0;3.93,5.121,0;3.0029,2.2678,0;6.2484,3.8392,0;3.3119,3.2189,0;6.4728,10.0792,0;2.6938,-.3126,0;3.5643,6.817,0;2.6938,1.3168,0;6.1595,9.1295,0;4.5147,9.672,0;6.8694,5.7403,0;5.5804,4.5833,0;3.621,4.1699,0;7.8975,7.9374,0;8.0026,4.4286,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2798,5.2141,0;6.6806,5.1362,0;.8677,-.9979,0;.868,2.0137,0;9.2358,6.718,0;5.8414,7.6219,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.5922,8.8496,0;2.8451,8.1849,0;2.8863,8.8908,0;6.5443,2.761,0;7.2885,3.429,0;7.2504,2.7229,0;6.3112,11.1855,0;7.2608,10.8722,0;6.9426,11.5037,0;7.5791,10.2408,0;7.2658,9.2911,0;7.8973,9.6093,0;5.3665,9.9176,0;5.6797,10.8672,0;5.0483,10.549,0;3.4545,5.2755,0;4.4055,4.9665,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6205,4.1732,0;5.8763,3.5052,0;2.8364,3.3734,0;3.7874,3.0644,0;6.4925,8.7564,0;7.0246,6.2156,0;
Duplicates	CHEMBL104967_t0;CHEMBL432393_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t0.sdf