CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198043_t0 (2540948)

Formula C₁₅H₁₃Cl₂NO₃

MW 326.18

InChIKey ROGWXVUJMDEFHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.2113

PSA 66.4

MR 82.7615

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.38126

PM7_Total_Energy_ev -3623.2004

PM7_Electronic_Energy_ev -24238.47713

PM7_Dipole_Debye 6.86805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.526

PM7_COSMO_Area_square_ang 318.17

PM7_COSMO_Volue_cubic_ang 356.85

PM7_Electron_Affinity_ev 1.526

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 3.706486891385768

OPENEYE_Name (2~{R},6~{Z})-6-[(2,4-dichloroanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(cc(c1NC=C2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C

InChI 1/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,18,21H,1-2H3

InChI_3D 1S/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,18,21H,1-2H3/b10-7-/t15-/m1/s1

AuxInfo 1/0/N:14,15,2,1,7,3,12,8,5,9,6,4,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s9;w9;s10s11;s8;s13;s4s12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9912,3.8604,0;-4.1236,3.3629,0;-3.2561,3.8707,0;-5,4.8603,0;-3.2561,4.8758,0;-1.7379,3.0001,0;-4.1324,5.3681,0;-4.1192,2.3629,0;-3.0208,6.7196,0;-1.735,2.0001,0;-5.8696,5.354,0;-2.393,5.3809,0;-5.2678,6.6998,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.4227,3.6078,0;-1.3057,3.2514,0;-4.6192,2.3607,0;-3.6192,2.3652,0;-4.1169,1.863,0;-2.6346,6.402,0;-3.4069,7.0373,0;-2.7032,7.1058,0;-2.1673,1.7489,0;-5.7595,6.6091,0;

Duplicates CHEMBL5198043_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.sdf

Formula	C₁₅H₁₃Cl₂NO₃
MW	326.18
InChIKey	ROGWXVUJMDEFHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.2113
PSA	66.4
MR	82.7615
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.38126
PM7_Total_Energy_ev	-3623.2004
PM7_Electronic_Energy_ev	-24238.47713
PM7_Dipole_Debye	6.86805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.526
PM7_COSMO_Area_square_ang	318.17
PM7_COSMO_Volue_cubic_ang	356.85
PM7_Electron_Affinity_ev	1.526
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	3.706486891385768
OPENEYE_Name	(2~{R},6~{Z})-6-[(2,4-dichloroanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(cc(c1NC=C2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C
InChI	1/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,18,21H,1-2H3
InChI_3D	1S/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,18,21H,1-2H3/b10-7-/t15-/m1/s1
AuxInfo	1/0/N:14,15,2,1,7,3,12,8,5,9,6,4,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s9;w9;s10s11;s8;s13;s4s12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9912,3.8604,0;-4.1236,3.3629,0;-3.2561,3.8707,0;-5,4.8603,0;-3.2561,4.8758,0;-1.7379,3.0001,0;-4.1324,5.3681,0;-4.1192,2.3629,0;-3.0208,6.7196,0;-1.735,2.0001,0;-5.8696,5.354,0;-2.393,5.3809,0;-5.2678,6.6998,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.4227,3.6078,0;-1.3057,3.2514,0;-4.6192,2.3607,0;-3.6192,2.3652,0;-4.1169,1.863,0;-2.6346,6.402,0;-3.4069,7.0373,0;-2.7032,7.1058,0;-2.1673,1.7489,0;-5.7595,6.6091,0;
Duplicates	CHEMBL5198043_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t0.sdf