CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16237_t0 (12938)

Formula C₃₄H₂₉ClN₆O₃

MW 605.09

InChIKey ODRYSCQFUGFOSU-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 6.753

PSA 111.03

MR 174.11

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.65155

PM7_Total_Energy_ev -6836.47129

PM7_Electronic_Energy_ev -71119.78785

PM7_Dipole_Debye 4.94352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 560.49

PM7_COSMO_Volue_cubic_ang 699.99

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.119613484087102

OPENEYE_Name ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(=C(NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)n5c6ccncc6nc5C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)C1=C(NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nc2c1ccnc2

InChI 1/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/f/h40H

InChI_3D 1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1

AuxInfo 1/1/N:33,32,31,34,1,2,3,4,7,10,11,5,6,8,9,12,13,14,15,27,23,16,20,17,21,18,19,22,26,30,25,24,28,29,44,35,36,39,37,40,38,41,42,43/E:(12,13)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;;s4;d12;;s5d6;d7;s15;s12d18;s8d9;d10s17;d11;;s16;d24;;d26;s26;s25;s17s25s26;s23;s27;;s33;s14d15;d13s22;s18d23;s19s20s23;s24s27;s22s28;d28;d29;s29s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s39;s40;/rC:4.3419,8.3532,0;3.4598,8.8244,0;7.6478,10.0289,0;6.9798,10.773,0;4.2954,2.4328,0;2.6454,2.969,0;4.3806,7.3539,0;3.9848,1.4768,0;2.3347,2.013,0;2.6079,8.291,0;7.3429,9.0765,0;.868,.5079,0;5.9969,10.5627,0;;.868,-1.5037,0;3.6242,3.174,0;3.5287,6.8205,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;2.638,7.2863,0;6.36,8.8661,0;3.2858,-.5036,0;3.9332,4.1251,0;3.2584,4.8701,0;4.5444,6.0348,0;5.2192,5.2898,0;5.0779,7.7015,0;1.5472,4.5038,0;3.5674,5.8212,0;4.2858,-.5035,0;6.1961,5.5034,0;-.7161,3.1336,0;.2617,3.3429,0;0,-1.0058,0;5.682,9.6081,0;2.6938,-1.3184,0;2.6938,.311,0;4.917,4.3311,0;6.0551,7.9137,0;4.4055,8.4417,0;.877,5.2459,0;1.2396,3.5523,0;1.7904,6.7556,0;4.7657,8.6186,0;3.4427,9.3241,0;8.1368,10.1335,0;7.1343,11.2486,0;4.7844,2.5374,0;2.3114,3.3411,0;4.8227,7.1202,0;4.3204,1.1062,0;1.8453,1.9105,0;2.1669,8.5266,0;7.6786,8.7059,0;.868,1.0079,0;5.6629,10.9347,0;-.4337,.2487,0;.8677,-2.0037,0;3.0722,5.8898,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.3029,5.015,0;6.0893,5.9919,0;6.6845,5.6102,0;-.6114,2.6447,0;-.8208,3.6225,0;-1.205,3.0289,0;.1571,3.8318,0;.3664,2.854,0;5.2527,3.9605,0;6.3913,7.5436,0;

Duplicates DB16237_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.sdf

Formula	C₃₄H₂₉ClN₆O₃
MW	605.09
InChIKey	ODRYSCQFUGFOSU-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	6.753
PSA	111.03
MR	174.11
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.65155
PM7_Total_Energy_ev	-6836.47129
PM7_Electronic_Energy_ev	-71119.78785
PM7_Dipole_Debye	4.94352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	560.49
PM7_COSMO_Volue_cubic_ang	699.99
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.119613484087102
OPENEYE_Name	ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(=C(NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)n5c6ccncc6nc5C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)C1=C(NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1c(C)nc2c1ccnc2
InChI	1/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/f/h40H
InChI_3D	1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1
AuxInfo	1/1/N:33,32,31,34,1,2,3,4,7,10,11,5,6,8,9,12,13,14,15,27,23,16,20,17,21,18,19,22,26,30,25,24,28,29,44,35,36,39,37,40,38,41,42,43/E:(12,13)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;;s4;d12;;s5d6;d7;s15;s12d18;s8d9;d10s17;d11;;s16;d24;;d26;s26;s25;s17s25s26;s23;s27;;s33;s14d15;d13s22;s18d23;s19s20s23;s24s27;s22s28;d28;d29;s29s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s39;s40;/rC:4.3419,8.3532,0;3.4598,8.8244,0;7.6478,10.0289,0;6.9798,10.773,0;4.2954,2.4328,0;2.6454,2.969,0;4.3806,7.3539,0;3.9848,1.4768,0;2.3347,2.013,0;2.6079,8.291,0;7.3429,9.0765,0;.868,.5079,0;5.9969,10.5627,0;;.868,-1.5037,0;3.6242,3.174,0;3.5287,6.8205,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;2.638,7.2863,0;6.36,8.8661,0;3.2858,-.5036,0;3.9332,4.1251,0;3.2584,4.8701,0;4.5444,6.0348,0;5.2192,5.2898,0;5.0779,7.7015,0;1.5472,4.5038,0;3.5674,5.8212,0;4.2858,-.5035,0;6.1961,5.5034,0;-.7161,3.1336,0;.2617,3.3429,0;0,-1.0058,0;5.682,9.6081,0;2.6938,-1.3184,0;2.6938,.311,0;4.917,4.3311,0;6.0551,7.9137,0;4.4055,8.4417,0;.877,5.2459,0;1.2396,3.5523,0;1.7904,6.7556,0;4.7657,8.6186,0;3.4427,9.3241,0;8.1368,10.1335,0;7.1343,11.2486,0;4.7844,2.5374,0;2.3114,3.3411,0;4.8227,7.1202,0;4.3204,1.1062,0;1.8453,1.9105,0;2.1669,8.5266,0;7.6786,8.7059,0;.868,1.0079,0;5.6629,10.9347,0;-.4337,.2487,0;.8677,-2.0037,0;3.0722,5.8898,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.3029,5.015,0;6.0893,5.9919,0;6.6845,5.6102,0;-.6114,2.6447,0;-.8208,3.6225,0;-1.205,3.0289,0;.1571,3.8318,0;.3664,2.854,0;5.2527,3.9605,0;6.3913,7.5436,0;
Duplicates	DB16237_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t0.sdf