CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07516_t0 (6971)

Formula C₁₂H₉ClO₄

MW 252.65

InChIKey IBJDCVXDXGFGIO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.5185

PSA 74.6

MR 63.0561

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.0774

PM7_Total_Energy_ev -3042.24033

PM7_Electronic_Energy_ev -17138.72781

PM7_Dipole_Debye 2.62912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 259.76

PM7_COSMO_Volue_cubic_ang 276.66

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.755

PM7_Electronigativity_ev 5.755

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 3.833336226851852

OPENEYE_Name (2~{Z},4~{E})-3-chloro-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic acid

SMILES c1ccc(cc1)C(=O)C=CC(=C(C(=O)O)O)Cl

Canonical_SMILES O=C(c1ccccc1)/C=C/C(=C(C(=O)O)/O)/Cl

InChI 1/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/f/h16H

InChI_3D 1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,14,16/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;s8w10;s10;d9;d12;s10;s12;s11;s1;s2;s3;s4;s5;s7;s8;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-.866,6.5104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-.866,7.0104,0;-3.8971,6.2604,0;

Duplicates DB07516_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.sdf

Formula	C₁₂H₉ClO₄
MW	252.65
InChIKey	IBJDCVXDXGFGIO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.5185
PSA	74.6
MR	63.0561
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.0774
PM7_Total_Energy_ev	-3042.24033
PM7_Electronic_Energy_ev	-17138.72781
PM7_Dipole_Debye	2.62912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	259.76
PM7_COSMO_Volue_cubic_ang	276.66
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.755
PM7_Electronigativity_ev	5.755
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	3.833336226851852
OPENEYE_Name	(2~{Z},4~{E})-3-chloro-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic acid
SMILES	c1ccc(cc1)C(=O)C=CC(=C(C(=O)O)O)Cl
Canonical_SMILES	O=C(c1ccccc1)/C=C/C(=C(C(=O)O)/O)/Cl
InChI	1/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/f/h16H
InChI_3D	1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,14,16/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,8,7,6,11,9,10,12,17,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;s8w10;s10;d9;d12;s10;s12;s11;s1;s2;s3;s4;s5;s7;s8;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-.866,6.5104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-.866,7.0104,0;-3.8971,6.2604,0;
Duplicates	DB07516_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07516_t0.sdf