CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109138_t1 (9798)

Formula C₂₁H₁₈Cl₂NO₆

MW 451.28

InChIKey CERVJRCTLHZAPW-BODBUGQKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.1868

PSA 112.93

MR 111.749

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.9917

PM7_Total_Energy_ev -5316.6636

PM7_Electronic_Energy_ev -41672.30724

PM7_Dipole_Debye 13.07224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.377

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 424.58

PM7_COSMO_Volue_cubic_ang 501.63

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 5.377

PM7_Energy_Gap_ev 6.205

PM7_Global_Hardness_ev 3.1025

PM7_Global_Softness_ev 0.32232070910556004

PM7_Chemical_Potential_ev -2.2745

PM7_Electronigativity_ev 2.2745

PM7_Back_Donation_Energy_ev -0.775625

PM7_Electrophilicity_ev 0.8337389605157132

OPENEYE_Name (~{Z})-5-(2,6-dichlorobenzoyl)oxy-4-hydroxy-3-(2-phenylethylcarbamoyl)pent-3-enoate

SMILES c1ccc(cc1)CCNC(=O)C(=C(COC(=O)c2c(cccc2Cl)Cl)O)CC(=O)[O-]

Canonical_SMILES OC(=O)C/C(=C(COC(=O)c1c(Cl)cccc1Cl)/O)/C(=O)NCCc1ccccc1

InChI 1/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,25H,9-12H2,(H,24,28)(H,26,27)/p-1/fC21H18Cl2NO6/h24H/q-1

InChI_3D 1S/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,25H,9-12H2,(H,24,28)(H,26,27)/b17-14-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,26,27,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOOO-OClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s16;s17;w14s15s19;s15s20;d13;s14;d15;d16;s16;s13s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.875,12.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7381,12.0105,0;-.003,12.0155,0;-.866,10.5104,0;0,2.0104,0;-1.738,11.0104,0;.0059,11.0104,0;-.866,9.5104,0;0,7.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;0,3.0104,0;0,8.0104,0;-1.7321,7.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,9.0104,0;.866,6.5104,0;-1.7321,5.0104,0;-2.5981,8.5104,0;-3.4641,7.0104,0;0,9.0104,0;-2.6033,10.5091,0;.8734,10.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,13.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1718,12.2592,0;.4286,12.2681,0;-.5,3.0104,0;.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-1.4821,7.4434,0;-1.9821,6.5774,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;1.299,6.7604,0;

Duplicates CHEMBL109138_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.sdf

Formula	C₂₁H₁₈Cl₂NO₆
MW	451.28
InChIKey	CERVJRCTLHZAPW-BODBUGQKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.1868
PSA	112.93
MR	111.749
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.9917
PM7_Total_Energy_ev	-5316.6636
PM7_Electronic_Energy_ev	-41672.30724
PM7_Dipole_Debye	13.07224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.377
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	424.58
PM7_COSMO_Volue_cubic_ang	501.63
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	5.377
PM7_Energy_Gap_ev	6.205
PM7_Global_Hardness_ev	3.1025
PM7_Global_Softness_ev	0.32232070910556004
PM7_Chemical_Potential_ev	-2.2745
PM7_Electronigativity_ev	2.2745
PM7_Back_Donation_Energy_ev	-0.775625
PM7_Electrophilicity_ev	0.8337389605157132
OPENEYE_Name	(~{Z})-5-(2,6-dichlorobenzoyl)oxy-4-hydroxy-3-(2-phenylethylcarbamoyl)pent-3-enoate
SMILES	c1ccc(cc1)CCNC(=O)C(=C(COC(=O)c2c(cccc2Cl)Cl)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)C/C(=C(COC(=O)c1c(Cl)cccc1Cl)/O)/C(=O)NCCc1ccccc1
InChI	1/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,25H,9-12H2,(H,24,28)(H,26,27)/p-1/fC21H18Cl2NO6/h24H/q-1
InChI_3D	1S/C21H19Cl2NO6/c22-15-7-4-8-16(23)19(15)21(29)30-12-17(25)14(11-18(26)27)20(28)24-10-9-13-5-2-1-3-6-13/h1-8,25H,9-12H2,(H,24,28)(H,26,27)/b17-14-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,20,19,18,10,21,11,12,14,16,9,15,13,29,30,22,24,26,27,25,23,28/E:(2,3)(5,6)(7,8)(15,16)(22,23)(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOOO-OClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s16;s17;w14s15s19;s15s20;d13;s14;d15;d16;s16;s13s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.875,12.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7381,12.0105,0;-.003,12.0155,0;-.866,10.5104,0;0,2.0104,0;-1.738,11.0104,0;.0059,11.0104,0;-.866,9.5104,0;0,7.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;0,3.0104,0;0,8.0104,0;-1.7321,7.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,9.0104,0;.866,6.5104,0;-1.7321,5.0104,0;-2.5981,8.5104,0;-3.4641,7.0104,0;0,9.0104,0;-2.6033,10.5091,0;.8734,10.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.8772,13.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1718,12.2592,0;.4286,12.2681,0;-.5,3.0104,0;.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-1.4821,7.4434,0;-1.9821,6.5774,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;1.299,6.7604,0;
Duplicates	CHEMBL109138_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109138_t1.sdf