CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102714 (2838)

Formula C₁₉H₁₂Cl₂N₂O₂

MW 371.22

InChIKey JCSGFHVFHSKIJH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.3811

PSA 51.1

MR 103.207

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.66562

PM7_Total_Energy_ev -3991.30066

PM7_Electronic_Energy_ev -30272.11559

PM7_Dipole_Debye 4.9887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 338.73

PM7_COSMO_Volue_cubic_ang 401.52

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 3.6976482690124857

OPENEYE_Name 3-(2,4-dichlorophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C

InChI 1/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)/f/h22H

InChI_3D 1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)

AuxInfo 1/1/N:19,1,2,3,5,6,4,7,8,13,9,10,11,14,12,15,16,17,18,24,25,21,20,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;s10;s11d15;s15;s16;;s8s12s19;s17s18;d17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.2637,.4559,0;.868,1.5138,0;6.0728,1.0436,0;7.0965,-.3574,0;3.2858,.5023,0;1.736,-.0012,0;5.3715,-.5435,0;2.6938,-.3125,0;1.736,1.0058,0;6.9887,.642,0;6.2885,-.9552,0;3.9556,-1.572,0;3.0028,-1.2636,0;3.9541,-2.5719,0;2.413,-2.0731,0;3.0028,2.268,0;2.6938,1.3169,0;3.0042,-2.8854,0;4.7641,-3.1584,0;1.413,-2.0729,0;7.7952,1.2332,0;6.3958,-1.9494,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.8066,.6586,0;.868,2.0138,0;6.0191,1.5407,0;7.5545,-.5581,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.8509,-3.3613,0;

Duplicates CHEMBL102714;CHEMBL3582401

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.sdf

Formula	C₁₉H₁₂Cl₂N₂O₂
MW	371.22
InChIKey	JCSGFHVFHSKIJH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.3811
PSA	51.1
MR	103.207
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.66562
PM7_Total_Energy_ev	-3991.30066
PM7_Electronic_Energy_ev	-30272.11559
PM7_Dipole_Debye	4.9887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	338.73
PM7_COSMO_Volue_cubic_ang	401.52
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	3.6976482690124857
OPENEYE_Name	3-(2,4-dichlorophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
InChI	1/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)/f/h22H
InChI_3D	1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
AuxInfo	1/1/N:19,1,2,3,5,6,4,7,8,13,9,10,11,14,12,15,16,17,18,24,25,21,20,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;s10;s11d15;s15;s16;;s8s12s19;s17s18;d17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.2637,.4559,0;.868,1.5138,0;6.0728,1.0436,0;7.0965,-.3574,0;3.2858,.5023,0;1.736,-.0012,0;5.3715,-.5435,0;2.6938,-.3125,0;1.736,1.0058,0;6.9887,.642,0;6.2885,-.9552,0;3.9556,-1.572,0;3.0028,-1.2636,0;3.9541,-2.5719,0;2.413,-2.0731,0;3.0028,2.268,0;2.6938,1.3169,0;3.0042,-2.8854,0;4.7641,-3.1584,0;1.413,-2.0729,0;7.7952,1.2332,0;6.3958,-1.9494,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.8066,.6586,0;.868,2.0138,0;6.0191,1.5407,0;7.5545,-.5581,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.8509,-3.3613,0;
Duplicates	CHEMBL102714;CHEMBL3582401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102714.sdf