CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105500_s0_t1 (5707)

Formula C₃₁H₂₇ClN₄O₄

MW 555.03

InChIKey JCPXPQKLXGRNBM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

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 4.92

logP 5.8855

PSA 106.68

MR 157.161

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.92744

PM7_Total_Energy_ev -6363.67112

PM7_Electronic_Energy_ev -63387.67824

PM7_Dipole_Debye 1.7649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 513.88

PM7_COSMO_Volue_cubic_ang 644.84

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.462043626513703

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

SMILES c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)c5c(nco5)C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)c1ocnc1C

InChI 1/C31H27ClN4O4/c1-4-39-31(38)27-26(22-9-5-6-10-23(22)32)25(30(37)36-24-11-7-8-16-33-24)18(2)35-28(27)20-12-14-21(15-13-20)29-19(3)34-17-40-29/h5-17,26-27H,4H2,1-3H3,(H,33,36,37)/f/h36H

InChI_3D 1S/C31H27ClN4O4/c1-4-39-31(38)27-26(22-9-5-6-10-23(22)32)25(30(37)36-24-11-7-8-16-33-24)18(2)35-28(27)20-12-14-21(15-13-20)29-19(3)34-17-40-29/h5-17,26-27H,4H2,1-3H3,(H,33,36,37)/t26-,27+/m1/s1

AuxInfo 1/1/N:30,29,28,31,1,2,3,4,9,10,11,7,8,5,6,12,13,24,19,15,14,16,17,20,23,27,22,21,18,25,26,40,32,33,34,35,36,37,39,38/E:(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;;s5d6;s7d8;d9;d10s16;s14;d18;d11;s15;s21;;d23;s23;s22;s16s22s23;s19;s24;;s30;d12s20;d13s19;d21s24;s20s25;d25;d26;s13s18;s26s31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;7.6107,5.3513,0;6.7543,6.8602,0;6.7365,4.8551,0;5.8801,6.364,0;5.5788,1.8218,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;10.0714,7.1707,0;7.6152,6.3513,0;5.8668,5.359,0;4.5884,1.6497,0;4.2368,.708,0;8.4849,6.845,0;8.5937,7.8391,0;.8675,1.5027,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;7.8543,8.5124,0;1.7446,5.004,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;9.5746,8.0404,0;3.4796,5.0066,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;9.3944,6.4286,0;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;8.0423,5.0988,0;6.7587,7.3602,0;6.7343,4.3551,0;5.4497,6.6185,0;5.7516,2.291,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;10.5683,7.1156,0;4.5085,3.019,0;3.148,2.6144,0;8.191,8.882,0;7.5177,8.1427,0;7.4846,8.849,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;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;

Duplicates CHEMBL105500_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.sdf

Formula	C₃₁H₂₇ClN₄O₄
MW	555.03
InChIKey	JCPXPQKLXGRNBM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
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	4.92
logP	5.8855
PSA	106.68
MR	157.161
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.92744
PM7_Total_Energy_ev	-6363.67112
PM7_Electronic_Energy_ev	-63387.67824
PM7_Dipole_Debye	1.7649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	513.88
PM7_COSMO_Volue_cubic_ang	644.84
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.462043626513703
OPENEYE_Name	ethyl (3~{S},4~{S})-4-(2-chlorophenyl)-6-methyl-2-[4-(4-methyloxazol-5-yl)phenyl]-5-(2-pyridylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=C2C(=O)Nc3ccccn3)C)c4ccc(cc4)c5c(nco5)C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccccc1Cl)C(=O)Nc1ccccn1)C)c1ccc(cc1)c1ocnc1C
InChI	1/C31H27ClN4O4/c1-4-39-31(38)27-26(22-9-5-6-10-23(22)32)25(30(37)36-24-11-7-8-16-33-24)18(2)35-28(27)20-12-14-21(15-13-20)29-19(3)34-17-40-29/h5-17,26-27H,4H2,1-3H3,(H,33,36,37)/f/h36H
InChI_3D	1S/C31H27ClN4O4/c1-4-39-31(38)27-26(22-9-5-6-10-23(22)32)25(30(37)36-24-11-7-8-16-33-24)18(2)35-28(27)20-12-14-21(15-13-20)29-19(3)34-17-40-29/h5-17,26-27H,4H2,1-3H3,(H,33,36,37)/t26-,27+/m1/s1
AuxInfo	1/1/N:30,29,28,31,1,2,3,4,9,10,11,7,8,5,6,12,13,24,19,15,14,16,17,20,23,27,22,21,18,25,26,40,32,33,34,35,36,37,39,38/E:(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;;s5d6;s7d8;d9;d10s16;s14;d18;d11;s15;s21;;d23;s23;s22;s16s22s23;s19;s24;;s30;d12s20;d13s19;d21s24;s20s25;d25;d26;s13s18;s26s31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;/rC:6.2175,1.0524,0;5.8759,.1125,0;;-.8675,.4975,0;7.6107,5.3513,0;6.7543,6.8602,0;6.7365,4.8551,0;5.8801,6.364,0;5.5788,1.8218,0;4.8856,-.0597,0;.8675,.4975,0;-.8675,1.5027,0;10.0714,7.1707,0;7.6152,6.3513,0;5.8668,5.359,0;4.5884,1.6497,0;4.2368,.708,0;8.4849,6.845,0;8.5937,7.8391,0;.8675,1.5027,0;4.3449,4.4951,0;4.3404,3.4899,0;2.6054,3.4976,0;2.6099,4.5028,0;1.7379,3.0001,0;5.3262,3.6583,0;3.4707,2.9963,0;7.8543,8.5124,0;1.7446,5.004,0;7.9363,3.2255,0;6.9505,3.0572,0;0,2.0104,0;9.5746,8.0404,0;3.4796,5.0066,0;1.735,2.0001,0;.8734,3.5027,0;5.6732,4.5961,0;9.3944,6.4286,0;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;8.0423,5.0988,0;6.7587,7.3602,0;6.7343,4.3551,0;5.4497,6.6185,0;5.7516,2.291,0;4.7148,-.5296,0;1.3001,.2469,0;-1.3012,1.7514,0;10.5683,7.1156,0;4.5085,3.019,0;3.148,2.6144,0;8.191,8.882,0;7.5177,8.1427,0;7.4846,8.849,0;1.4939,4.5714,0;1.9952,5.4367,0;1.3119,5.2547,0;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;
Duplicates	CHEMBL105500_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t1.sdf