CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192677 (2535093)

Formula C₂₇H₂₈ClNO₈

MW 529.97

InChIKey LLFSENZPSNGYLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 4.4373

PSA 100.6

MR 139.999

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.56584

PM7_Total_Energy_ev -6508.37642

PM7_Electronic_Energy_ev -60878.32583

PM7_Dipole_Debye 5.86023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 506.9

PM7_COSMO_Volue_cubic_ang 613.11

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.157203385195089

OPENEYE_Name diethyl 4-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate

SMILES c1cc(ccc1C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)C1=CN(C=C([C@H]1c1ccc(cc1)Cl)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C27H28ClNO8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-8-10-18(28)11-9-16/h8-15,23H,6-7H2,1-5H3

InChI_3D 1S/C27H28ClNO8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-8-10-18(28)11-9-16/h8-15,23H,6-7H2,1-5H3

AuxInfo 1/0/N:21,22,23,24,25,26,27,1,2,3,4,5,6,13,14,8,7,12,15,16,9,10,20,11,17,18,19,37,28,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(26,27)(31,32)(33,34)(36,37)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d6;d9s10;s3d4;;;d13;d14;s7;s15;s16;s8s15s16;;;;;;s21;s22;s13s14s17;d17;d18;d19;s9s23;s10s24;s11s25;s18s26;s19s27;s12;s1;s2;s3;s4;s5;s6;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.8631,5.2604,0;1.7306,3.7579,0;.866,4.2604,0;1.1236,-1.3417,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;2.4144,-2.883,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;.4297,5.5098,0;1.7299,3.2579,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL5192677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.sdf

Formula	C₂₇H₂₈ClNO₈
MW	529.97
InChIKey	LLFSENZPSNGYLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	4.4373
PSA	100.6
MR	139.999
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.56584
PM7_Total_Energy_ev	-6508.37642
PM7_Electronic_Energy_ev	-60878.32583
PM7_Dipole_Debye	5.86023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	506.9
PM7_COSMO_Volue_cubic_ang	613.11
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.157203385195089
OPENEYE_Name	diethyl 4-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1cc(ccc1C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)C1=CN(C=C([C@H]1c1ccc(cc1)Cl)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C27H28ClNO8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-8-10-18(28)11-9-16/h8-15,23H,6-7H2,1-5H3
InChI_3D	1S/C27H28ClNO8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-8-10-18(28)11-9-16/h8-15,23H,6-7H2,1-5H3
AuxInfo	1/0/N:21,22,23,24,25,26,27,1,2,3,4,5,6,13,14,8,7,12,15,16,9,10,20,11,17,18,19,37,28,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(26,27)(31,32)(33,34)(36,37)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d6;d9s10;s3d4;;;d13;d14;s7;s15;s16;s8s15s16;;;;;;s21;s22;s13s14s17;d17;d18;d19;s9s23;s10s24;s11s25;s18s26;s19s27;s12;s1;s2;s3;s4;s5;s6;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.8631,5.2604,0;1.7306,3.7579,0;.866,4.2604,0;1.1236,-1.3417,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;2.4144,-2.883,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;.4297,5.5098,0;1.7299,3.2579,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL5192677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192677.sdf