CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36104_s0 (11739)

Formula C₇H₈O₄

MW 156.14

InChIKey PUCYIVFXTPWJDD-BGGKNDAXNA-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 -0.42

logP -0.711

PSA 77.76

MR 36.8344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.60766

PM7_Total_Energy_ev -2148.129

PM7_Electronic_Energy_ev -10440.9143

PM7_Dipole_Debye 4.38452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 170.79

PM7_COSMO_Volue_cubic_ang 174.91

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 3.000824295010846

OPENEYE_Name (1~{S},6~{R})-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

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

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

InChI 1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/f/h9H

InChI_3D 1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,10,8,9,11/E:(9,10)/F:1,2,3,4,6,5,7,10,9,8,11/rA:19cCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;d5;s5;s6;s7;s1;s2;s3;s4;s6;s9;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;3.3255,2.8171,0;1.7002,3.4159,0;2.0752,-.9404,0;3.4578,.6979,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.8731,3.885,0;2.5674,-1.0281,0;3.78,1.0803,0;

Duplicates ChEBI36104_s0;ChEBI37888;ChEBI37889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	PUCYIVFXTPWJDD-BGGKNDAXNA-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	-0.42
logP	-0.711
PSA	77.76
MR	36.8344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.60766
PM7_Total_Energy_ev	-2148.129
PM7_Electronic_Energy_ev	-10440.9143
PM7_Dipole_Debye	4.38452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	170.79
PM7_COSMO_Volue_cubic_ang	174.91
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	3.000824295010846
OPENEYE_Name	(1~{S},6~{R})-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILES	C1=CC(C(C=C1)(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@]1(O)C=CC=C[C@H]1O
InChI	1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/f/h9H
InChI_3D	1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,10,8,9,11/E:(9,10)/F:1,2,3,4,6,5,7,10,9,8,11/rA:19cCCCCCCCOOOOHHHHHHHH/rB:s1;d1;d2;;s3;s4s5s6;d5;s5;s6;s7;s1;s2;s3;s4;s6;s9;s10;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;3.3255,2.8171,0;1.7002,3.4159,0;2.0752,-.9404,0;3.4578,.6979,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.8731,3.885,0;2.5674,-1.0281,0;3.78,1.0803,0;
Duplicates	ChEBI36104_s0;ChEBI37888;ChEBI37889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36104_s0.sdf