CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48968 (14129)

Formula C₇H₈O₄

MW 156.14

InChIKey INCSWYKICIYAHB-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.711

PSA 77.76

MR 36.7964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.15488

PM7_Total_Energy_ev -2148.41011

PM7_Electronic_Energy_ev -10240.73243

PM7_Dipole_Debye 3.37151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 174.18

PM7_COSMO_Volue_cubic_ang 175.58

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 3.4982849342545133

OPENEYE_Name (5~{S},6~{S})-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

SMILES C1=CC(C(C(=C1)C(=O)O)O)O

Canonical_SMILES O[C@H]1C=CC=C([C@@H]1O)C(=O)O

InChI 1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/f/h10H

InChI_3D 1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,10,11,8,9/E:(10,11)/F:1,2,3,4,6,7,5,10,11,9,8/rA:19cCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;d5;s5;s6;s7;s1;s2;s3;s6;s7;s9;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;1.735,0,0;1.735,1.0052,0;1.7335,3.0129,0;.0015,3.0129,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.0015,3.5129,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI48968;ChEBI48969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	INCSWYKICIYAHB-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.711
PSA	77.76
MR	36.7964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.15488
PM7_Total_Energy_ev	-2148.41011
PM7_Electronic_Energy_ev	-10240.73243
PM7_Dipole_Debye	3.37151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	174.18
PM7_COSMO_Volue_cubic_ang	175.58
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	3.4982849342545133
OPENEYE_Name	(5~{S},6~{S})-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C(=O)O)O)O
Canonical_SMILES	O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChI	1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/f/h10H
InChI_3D	1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,10,11,8,9/E:(10,11)/F:1,2,3,4,6,7,5,10,11,9,8/rA:19cCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;s4;s3;s4s6;d5;s5;s6;s7;s1;s2;s3;s6;s7;s9;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;1.735,0,0;1.735,1.0052,0;1.7335,3.0129,0;.0015,3.0129,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;.0015,3.5129,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI48968;ChEBI48969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48968.sdf