CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106564_s0_t1 (6936)

Formula C₃₁H₂₈ClN₅O₃

MW 554.05

InChIKey DDSJNRHGLPPJQG-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 5.4162

PSA 98.47

MR 158.786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.36845

PM7_Total_Energy_ev -6268.26515

PM7_Electronic_Energy_ev -62935.53054

PM7_Dipole_Debye 3.53585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 520.38

PM7_COSMO_Volue_cubic_ang 645.54

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.5565412503202665

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

SMILES c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)n5cc(nc5)C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1cnc(c1)C

InChI 1/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-33-25)20(3)35-29(28)21-12-14-22(15-13-21)37-17-19(2)34-18-37/h5-18,27-28H,4H2,1-3H3,(H,33,36,38)/f/h36H

InChI_3D 1S/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-33-25)20(3)35-29(28)21-12-14-22(15-13-21)37-17-19(2)34-18-37/h5-18,27-28H,4H2,1-3H3,(H,33,36,38)/t27-,28+/m1/s1

AuxInfo 1/1/N:30,29,28,31,1,2,3,4,7,10,11,5,6,8,9,12,18,24,23,22,13,15,14,16,17,21,27,20,19,25,26,40,32,33,34,36,35,37,38,39/E:(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;s4;s5d6;d7;s8d9;d10s14;d11;;s13;s19;;d21;d18;;s21;s20;s14s20s21;s22;s23;;s30;d12s17;s23d24;d19s22;s15s18s24;s17s25;d25;d26;s26s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s24;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;5.8712,6.359,0;6.7277,4.8501,0;5.5788,1.8218,0;6.7454,6.8552,0;7.6019,5.3463,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;5.8668,5.359,0;4.5884,1.6497,0;7.6152,6.3513,0;4.2368,.708,0;.8675,1.5027,0;9.3964,6.4331,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;10.0741,7.1685,0;8.5991,7.8429,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;1.7446,5.004,0;11.0675,7.0539,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;9.5811,8.0402,0;3.4796,5.0066,0;8.4849,6.845,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;5.9648,2.8888,0;3.2516,.5368,0;6.7101,1.138,0;6.1969,-.2709,0;0,-.5,0;-1.3001,.2469,0;5.4397,6.6115,0;6.7233,4.3501,0;5.7516,2.291,0;6.7476,7.3552,0;8.0323,5.0918,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;9.4962,5.9432,0;4.5085,3.019,0;3.148,2.6144,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;11.1248,7.5506,0;11.0101,6.5572,0;11.5642,6.9965,0;8.0204,2.7327,0;7.8521,3.7184,0;8.4291,3.3097,0;6.8664,3.55,0;7.0347,2.5643,0;2.1673,1.7489,0;8.231,8.1812,0;

Duplicates CHEMBL106564_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.sdf

Formula	C₃₁H₂₈ClN₅O₃
MW	554.05
InChIKey	DDSJNRHGLPPJQG-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	5.4162
PSA	98.47
MR	158.786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.36845
PM7_Total_Energy_ev	-6268.26515
PM7_Electronic_Energy_ev	-62935.53054
PM7_Dipole_Debye	3.53585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	520.38
PM7_COSMO_Volue_cubic_ang	645.54
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.5565412503202665
OPENEYE_Name	ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(4-methylimidazol-1-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)n5cc(nc5)C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)n1cnc(c1)C
InChI	1/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-33-25)20(3)35-29(28)21-12-14-22(15-13-21)37-17-19(2)34-18-37/h5-18,27-28H,4H2,1-3H3,(H,33,36,38)/f/h36H
InChI_3D	1S/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-33-25)20(3)35-29(28)21-12-14-22(15-13-21)37-17-19(2)34-18-37/h5-18,27-28H,4H2,1-3H3,(H,33,36,38)/t27-,28+/m1/s1
AuxInfo	1/1/N:30,29,28,31,1,2,3,4,7,10,11,5,6,8,9,12,18,24,23,22,13,15,14,16,17,21,27,20,19,25,26,40,32,33,34,36,35,37,38,39/E:(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2;s3;s4;s5d6;d7;s8d9;d10s14;d11;;s13;s19;;d21;d18;;s21;s20;s14s20s21;s22;s23;;s30;d12s17;s23d24;d19s22;s15s18s24;s17s25;d25;d26;s26s31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s24;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;5.8712,6.359,0;6.7277,4.8501,0;5.5788,1.8218,0;6.7454,6.8552,0;7.6019,5.3463,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;5.8668,5.359,0;4.5884,1.6497,0;7.6152,6.3513,0;4.2368,.708,0;.8675,1.5027,0;9.3964,6.4331,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;10.0741,7.1685,0;8.5991,7.8429,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;1.7446,5.004,0;11.0675,7.0539,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;9.5811,8.0402,0;3.4796,5.0066,0;8.4849,6.845,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;5.9648,2.8888,0;3.2516,.5368,0;6.7101,1.138,0;6.1969,-.2709,0;0,-.5,0;-1.3001,.2469,0;5.4397,6.6115,0;6.7233,4.3501,0;5.7516,2.291,0;6.7476,7.3552,0;8.0323,5.0918,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;9.4962,5.9432,0;4.5085,3.019,0;3.148,2.6144,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;11.1248,7.5506,0;11.0101,6.5572,0;11.5642,6.9965,0;8.0204,2.7327,0;7.8521,3.7184,0;8.4291,3.3097,0;6.8664,3.55,0;7.0347,2.5643,0;2.1673,1.7489,0;8.231,8.1812,0;
Duplicates	CHEMBL106564_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106564_s0_t1.sdf