CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27683_t0 (7757)

Formula C₉H₈O₄

MW 180.16

InChIKey GQYBCIHRWMPOOF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.3757

PSA 77.76

MR 46.7066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.43952

PM7_Total_Energy_ev -2394.19416

PM7_Electronic_Energy_ev -11700.829

PM7_Dipole_Debye 2.02606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 202.51

PM7_COSMO_Volue_cubic_ang 202.23

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.991882699386503

OPENEYE_Name (~{Z})-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

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

Canonical_SMILES Oc1ccc(cc1)/C=C(/C(=O)O)O

InChI 1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,11,12,10,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,5,6,8,9,11,12,13,10/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;d9;s6;s8;s9;s1;s2;s3;s4;s7;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;1.7321,-1,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-.433,3.2604,0;2.1651,-1.25,0;0,-3.5,0;

Duplicates ChEBI27683_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	GQYBCIHRWMPOOF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.3757
PSA	77.76
MR	46.7066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.43952
PM7_Total_Energy_ev	-2394.19416
PM7_Electronic_Energy_ev	-11700.829
PM7_Dipole_Debye	2.02606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	202.51
PM7_COSMO_Volue_cubic_ang	202.23
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.991882699386503
OPENEYE_Name	(~{Z})-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=C(C(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C(/C(=O)O)O
InChI	1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,11,12,10,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,5,6,8,9,11,12,13,10/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;d9;s6;s8;s9;s1;s2;s3;s4;s7;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;1.7321,-1,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-.433,3.2604,0;2.1651,-1.25,0;0,-3.5,0;
Duplicates	ChEBI27683_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27683_t0.sdf