CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16237_t1 (12939)

Formula C₃₄H₂₉ClN₆O₃

MW 605.09

InChIKey DRPGZUUMNYTWRK-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 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 5.9644

PSA 111.36

MR 174.087

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.89451

PM7_Total_Energy_ev -6836.16861

PM7_Electronic_Energy_ev -71649.6758

PM7_Dipole_Debye 6.34546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 553.87

PM7_COSMO_Volue_cubic_ang 704.32

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.6344114153220684

OPENEYE_Name ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-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)[C@@H]1C(=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/h5-19,30-31H,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/h5-19,30-31H,4H2,1-3H3,(H,37,40,42)/t30-,31+/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;s24;;d26;s26;s25;s17s25s26;s23;s27;;s33;s14d15;d13s22;s18d23;s19s20s23;d24s27;s22s28;d28;d29;s29s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;/rC:.4602,6.1167,0;.0784,7.041,0;4.3403,11.0876,0;5.3163,11.3055,0;2.6454,2.969,0;4.2954,2.4328,0;1.4508,5.9795,0;2.3347,2.013,0;3.9848,1.4768,0;.6934,7.8361,0;4.0355,10.1352,0;.868,.5079,0;5.9944,10.5635,0;;.868,-1.5037,0;3.6242,3.174,0;2.0658,6.7747,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;1.6902,7.707,0;4.7135,9.3931,0;3.2858,-.5036,0;4.165,4.8384,0;3.4902,5.5834,0;4.7762,6.7481,0;5.451,6.0031,0;5.081,7.7005,0;2.8761,4.7942,0;3.7992,6.5345,0;4.2858,-.5035,0;6.4279,6.2167,0;.6573,3.353,0;1.2714,4.1422,0;0,-1.0058,0;5.6964,9.6035,0;2.6938,-1.3184,0;2.6938,.311,0;5.1488,5.0444,0;4.4087,8.4407,0;6.0583,7.9127,0;3.2525,3.8677,0;1.8856,4.9314,0;2.302,8.498,0;.1543,5.7212,0;-.4172,7.1074,0;4.003,11.4567,0;5.4666,11.7824,0;2.3114,3.3411,0;4.7844,2.5374,0;1.6397,5.5166,0;1.8453,1.9105,0;4.3204,1.1062,0;.5024,8.2982,0;3.547,10.0284,0;.868,1.0079,0;6.4823,10.6724,0;-.4337,.2487,0;.8677,-2.0037,0;3.0485,5.8177,0;3.7798,7.0341,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.3211,6.7052,0;6.5347,5.7282,0;6.9163,6.3235,0;.2627,3.6601,0;1.0519,3.046,0;.3502,2.9584,0;1.666,3.8352,0;.8768,4.4493,0;3.9201,8.3346,0;

Duplicates DB16237_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.sdf

Formula	C₃₄H₂₉ClN₆O₃
MW	605.09
InChIKey	DRPGZUUMNYTWRK-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	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	5.9644
PSA	111.36
MR	174.087
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.89451
PM7_Total_Energy_ev	-6836.16861
PM7_Electronic_Energy_ev	-71649.6758
PM7_Dipole_Debye	6.34546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	553.87
PM7_COSMO_Volue_cubic_ang	704.32
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.6344114153220684
OPENEYE_Name	ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-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)[C@@H]1C(=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/h5-19,30-31H,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/h5-19,30-31H,4H2,1-3H3,(H,37,40,42)/t30-,31+/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;s24;;d26;s26;s25;s17s25s26;s23;s27;;s33;s14d15;d13s22;s18d23;s19s20s23;d24s27;s22s28;d28;d29;s29s34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;/rC:.4602,6.1167,0;.0784,7.041,0;4.3403,11.0876,0;5.3163,11.3055,0;2.6454,2.969,0;4.2954,2.4328,0;1.4508,5.9795,0;2.3347,2.013,0;3.9848,1.4768,0;.6934,7.8361,0;4.0355,10.1352,0;.868,.5079,0;5.9944,10.5635,0;;.868,-1.5037,0;3.6242,3.174,0;2.0658,6.7747,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;1.6902,7.707,0;4.7135,9.3931,0;3.2858,-.5036,0;4.165,4.8384,0;3.4902,5.5834,0;4.7762,6.7481,0;5.451,6.0031,0;5.081,7.7005,0;2.8761,4.7942,0;3.7992,6.5345,0;4.2858,-.5035,0;6.4279,6.2167,0;.6573,3.353,0;1.2714,4.1422,0;0,-1.0058,0;5.6964,9.6035,0;2.6938,-1.3184,0;2.6938,.311,0;5.1488,5.0444,0;4.4087,8.4407,0;6.0583,7.9127,0;3.2525,3.8677,0;1.8856,4.9314,0;2.302,8.498,0;.1543,5.7212,0;-.4172,7.1074,0;4.003,11.4567,0;5.4666,11.7824,0;2.3114,3.3411,0;4.7844,2.5374,0;1.6397,5.5166,0;1.8453,1.9105,0;4.3204,1.1062,0;.5024,8.2982,0;3.547,10.0284,0;.868,1.0079,0;6.4823,10.6724,0;-.4337,.2487,0;.8677,-2.0037,0;3.0485,5.8177,0;3.7798,7.0341,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;6.3211,6.7052,0;6.5347,5.7282,0;6.9163,6.3235,0;.2627,3.6601,0;1.0519,3.046,0;.3502,2.9584,0;1.666,3.8352,0;.8768,4.4493,0;3.9201,8.3346,0;
Duplicates	DB16237_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16237_t1.sdf