CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105500_s0_t0 (5706)

Formula C₃₁H₂₇ClN₄O₄

MW 555.03

InChIKey ZGXREVPJOSLUEC-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 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 6.6741

PSA 106.35

MR 157.184

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.01117

PM7_Total_Energy_ev -6363.97419

PM7_Electronic_Energy_ev -62835.34403

PM7_Dipole_Debye 4.36123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 523.48

PM7_COSMO_Volue_cubic_ang 645.11

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.012891892769051

OPENEYE_Name ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(4-methyloxazol-5-yl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-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)C1=C(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/h5-17,26,35H,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/h5-17,26,35H,4H2,1-3H3,(H,33,36,37)/t26-/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;d21;;d23;s23;s22;s16s22s23;s19;s24;;s30;d12s20;d13s19;s21s24;s20s25;d25;d26;s13s18;s26s31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;/rC:1.5973,3.9565,0;.9519,4.7204,0;;-.8675,.4975,0;8.0348,7.6273,0;8.9044,6.126,0;7.165,7.1234,0;8.0346,5.6221,0;2.5825,4.1278,0;1.2952,5.6652,0;.8675,.4975,0;-.8675,1.5027,0;11.349,7.9669,0;8.9001,7.126,0;7.1605,6.1183,0;2.9259,5.0725,0;2.2839,5.846,0;9.7654,7.6273,0;9.8654,8.6223,0;.8675,1.5027,0;5.6462,5.2411,0;4.7764,5.745,0;3.9067,4.2437,0;4.7765,3.7398,0;2.3886,3.3732,0;4.7765,6.745,0;3.9111,5.2438,0;9.1202,9.2891,0;4.772,2.7399,0;5.6426,9.245,0;5.6426,8.245,0;0,2.0104,0;10.8446,8.8323,0;5.6506,4.236,0;2.3856,2.3732,0;1.524,3.8758,0;3.9105,7.245,0;10.6785,7.219,0;5.6425,7.245,0;2.6255,6.7859,0;1.4265,3.4866,0;.4596,4.6326,0;0,-.5,0;-1.3001,.2469,0;8.0348,8.1273,0;9.3382,5.8773,0;6.7323,7.3741,0;8.0368,5.1221,0;2.9035,3.7445,0;.9725,6.0471,0;1.3001,.2469,0;-1.3012,1.7514,0;11.8464,7.9162,0;3.7403,5.7137,0;9.4536,9.6617,0;8.7868,8.9164,0;8.7476,9.6224,0;5.272,2.7376,0;4.272,2.7421,0;4.7698,2.2399,0;6.1426,9.2449,0;5.1426,9.245,0;5.6427,9.745,0;5.1426,8.245,0;6.1426,8.2449,0;6.0833,3.9853,0;2.8179,2.1219,0;

Duplicates CHEMBL105500_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.sdf

Formula	C₃₁H₂₇ClN₄O₄
MW	555.03
InChIKey	ZGXREVPJOSLUEC-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	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	6.6741
PSA	106.35
MR	157.184
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.01117
PM7_Total_Energy_ev	-6363.97419
PM7_Electronic_Energy_ev	-62835.34403
PM7_Dipole_Debye	4.36123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	523.48
PM7_COSMO_Volue_cubic_ang	645.11
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.012891892769051
OPENEYE_Name	ethyl (4~{R})-4-(2-chlorophenyl)-6-methyl-2-[4-(4-methyloxazol-5-yl)phenyl]-5-(2-pyridylcarbamoyl)-1,4-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)C1=C(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/h5-17,26,35H,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/h5-17,26,35H,4H2,1-3H3,(H,33,36,37)/t26-/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;d21;;d23;s23;s22;s16s22s23;s19;s24;;s30;d12s20;d13s19;s21s24;s20s25;d25;d26;s13s18;s26s31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;/rC:1.5973,3.9565,0;.9519,4.7204,0;;-.8675,.4975,0;8.0348,7.6273,0;8.9044,6.126,0;7.165,7.1234,0;8.0346,5.6221,0;2.5825,4.1278,0;1.2952,5.6652,0;.8675,.4975,0;-.8675,1.5027,0;11.349,7.9669,0;8.9001,7.126,0;7.1605,6.1183,0;2.9259,5.0725,0;2.2839,5.846,0;9.7654,7.6273,0;9.8654,8.6223,0;.8675,1.5027,0;5.6462,5.2411,0;4.7764,5.745,0;3.9067,4.2437,0;4.7765,3.7398,0;2.3886,3.3732,0;4.7765,6.745,0;3.9111,5.2438,0;9.1202,9.2891,0;4.772,2.7399,0;5.6426,9.245,0;5.6426,8.245,0;0,2.0104,0;10.8446,8.8323,0;5.6506,4.236,0;2.3856,2.3732,0;1.524,3.8758,0;3.9105,7.245,0;10.6785,7.219,0;5.6425,7.245,0;2.6255,6.7859,0;1.4265,3.4866,0;.4596,4.6326,0;0,-.5,0;-1.3001,.2469,0;8.0348,8.1273,0;9.3382,5.8773,0;6.7323,7.3741,0;8.0368,5.1221,0;2.9035,3.7445,0;.9725,6.0471,0;1.3001,.2469,0;-1.3012,1.7514,0;11.8464,7.9162,0;3.7403,5.7137,0;9.4536,9.6617,0;8.7868,8.9164,0;8.7476,9.6224,0;5.272,2.7376,0;4.272,2.7421,0;4.7698,2.2399,0;6.1426,9.2449,0;5.1426,9.245,0;5.6427,9.745,0;5.1426,8.245,0;6.1426,8.2449,0;6.0833,3.9853,0;2.8179,2.1219,0;
Duplicates	CHEMBL105500_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105500_s0_t0.sdf