CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28978_t0 (8526)

Formula C₁₂H₉ClO₄

MW 252.65

InChIKey BKVFPMUIZMNOHF-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

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 2.01

logP 2.6054

PSA 74.6

MR 63.2701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.79507

PM7_Total_Energy_ev -3042.40506

PM7_Electronic_Energy_ev -16487.43789

PM7_Dipole_Debye 3.28069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 266.85

PM7_COSMO_Volue_cubic_ang 276.29

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.8487269501395125

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

SMILES c1cc(ccc1C(=O)C=CC=C(C(=O)O)O)Cl

Canonical_SMILES O=C(c1ccc(cc1)Cl)/C=CC=C(/C(=O)O)O

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

InChI_3D 1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3+

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,14,16/E:(4,5)(6,7)(16,17)/F:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,16,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCCOOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;s5s8;w9;s11;d10;d12;s11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;1.7321,-3,0;0,-1,0;1.7321,-4,0;2.5981,-4.5,0;-.866,-1.5,0;2.5981,-5.5,0;.866,-4.5,0;3.4641,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2.75,0;1.299,-1.25,0;2.1651,-2.75,0;.866,-5,0;3.8971,-4.25,0;

Duplicates ChEBI28978_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.sdf

Formula	C₁₂H₉ClO₄
MW	252.65
InChIKey	BKVFPMUIZMNOHF-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
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	2.01
logP	2.6054
PSA	74.6
MR	63.2701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.79507
PM7_Total_Energy_ev	-3042.40506
PM7_Electronic_Energy_ev	-16487.43789
PM7_Dipole_Debye	3.28069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	266.85
PM7_COSMO_Volue_cubic_ang	276.29
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.8487269501395125
OPENEYE_Name	(2~{E},4~{Z})-6-(4-chlorophenyl)-2-hydroxy-6-oxo-hexa-2,4-dienoic acid
SMILES	c1cc(ccc1C(=O)C=CC=C(C(=O)O)O)Cl
Canonical_SMILES	O=C(c1ccc(cc1)Cl)/C=CC=C(/C(=O)O)O
InChI	1/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/f/h16H
InChI_3D	1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3+
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,14,16/E:(4,5)(6,7)(16,17)/F:7,8,9,1,2,3,4,5,6,10,11,12,17,13,15,16,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCCOOOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;s5s8;w9;s11;d10;d12;s11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;1.7321,-3,0;0,-1,0;1.7321,-4,0;2.5981,-4.5,0;-.866,-1.5,0;2.5981,-5.5,0;.866,-4.5,0;3.4641,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2.75,0;1.299,-1.25,0;2.1651,-2.75,0;.866,-5,0;3.8971,-4.25,0;
Duplicates	ChEBI28978_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28978_t0.sdf