CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17641_s0 (6519)

Formula C₈H₁₀O₄

MW 170.16

InChIKey AXRMZRLNCOVFJZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

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 -0.36

logP -0.3209

PSA 77.76

MR 41.6414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.26697

PM7_Total_Energy_ev -2298.41522

PM7_Electronic_Energy_ev -12033.67244

PM7_Dipole_Debye 2.75721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 186.74

PM7_COSMO_Volue_cubic_ang 196.09

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.787680321933831

OPENEYE_Name (1~{S},6~{R})-1,6-dihydroxy-5-methyl-cyclohexa-2,4-diene-1-carboxylic acid

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

Canonical_SMILES CC1=CC=C[C@@]([C@@H]1O)(O)C(=O)O

InChI 1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,6,5,7,11,9,10,12/E:(10,11)/F:8,1,2,3,4,6,5,7,11,10,9,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;;s4;s3s5s6;s4;d5;s5;s6;s7;s1;s2;s3;s6;s8;s8;s8;s10;s11;s12;/rC:0,1.0052,0;;.8675,1.5129,0;.8675,-.4975,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;3.3255,2.8171,0;1.7002,3.4159,0;2.72,.1727,0;3.4578,.6979,0;-.4337,1.2539,0;-.4326,-.2506,0;.8675,2.0129,0;1.9051,-.4702,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;1.8731,3.885,0;3.041,-.2106,0;3.78,1.0803,0;

Duplicates ChEBI17641_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	AXRMZRLNCOVFJZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
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	-0.36
logP	-0.3209
PSA	77.76
MR	41.6414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.26697
PM7_Total_Energy_ev	-2298.41522
PM7_Electronic_Energy_ev	-12033.67244
PM7_Dipole_Debye	2.75721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	186.74
PM7_COSMO_Volue_cubic_ang	196.09
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.787680321933831
OPENEYE_Name	(1~{S},6~{R})-1,6-dihydroxy-5-methyl-cyclohexa-2,4-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C)O)(C(=O)O)O
Canonical_SMILES	CC1=CC=C[C@@]([C@@H]1O)(O)C(=O)O
InChI	1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,6,5,7,11,9,10,12/E:(10,11)/F:8,1,2,3,4,6,5,7,11,10,9,12/rA:22cCCCCCCCCOOOOHHHHHHHHHH/rB:s1;d1;d2;;s4;s3s5s6;s4;d5;s5;s6;s7;s1;s2;s3;s6;s8;s8;s8;s10;s11;s12;/rC:0,1.0052,0;;.8675,1.5129,0;.8675,-.4975,0;2.34,2.6473,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;3.3255,2.8171,0;1.7002,3.4159,0;2.72,.1727,0;3.4578,.6979,0;-.4337,1.2539,0;-.4326,-.2506,0;.8675,2.0129,0;1.9051,-.4702,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;1.8731,3.885,0;3.041,-.2106,0;3.78,1.0803,0;
Duplicates	ChEBI17641_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17641_s0.sdf