CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15567 (4976)

Formula C₇H₁₀O₄

MW 158.15

InChIKey BYPXGAVDTZXOLE-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.1989

PSA 74.6

MR 36.7826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.85476

PM7_Total_Energy_ev -2176.82306

PM7_Electronic_Energy_ev -10673.70547

PM7_Dipole_Debye 1.90246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.456

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 177.88

PM7_COSMO_Volue_cubic_ang 181.22

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 10.456

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 2.615500382628659

OPENEYE_Name (1~{S},4~{S})-4-hydroxy-3-oxo-cyclohexanecarboxylic acid

SMILES C1(=O)CC(CCC1O)C(=O)O

Canonical_SMILES OC(=O)[C@H]1CC[C@@H](C(=O)C1)O

InChI 1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,3,7,6,1,2,11,8,9,10/E:(10,11)/F:5,4,3,7,6,1,2,11,8,10,9/rA:21cCCCCCCCOOOOHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s3s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-1.9079,1.4744,0;-4.2902,-.3302,0;2.0447,-.0811,0;

Duplicates ChEBI15567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	BYPXGAVDTZXOLE-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.1989
PSA	74.6
MR	36.7826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.85476
PM7_Total_Energy_ev	-2176.82306
PM7_Electronic_Energy_ev	-10673.70547
PM7_Dipole_Debye	1.90246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.456
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	177.88
PM7_COSMO_Volue_cubic_ang	181.22
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	10.456
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	2.615500382628659
OPENEYE_Name	(1~{S},4~{S})-4-hydroxy-3-oxo-cyclohexanecarboxylic acid
SMILES	C1(=O)CC(CCC1O)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1CC[C@@H](C(=O)C1)O
InChI	1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,3,7,6,1,2,11,8,9,10/E:(10,11)/F:5,4,3,7,6,1,2,11,8,10,9/rA:21cCCCCCCCOOOOHHHHHHHHHH/rB:;s1;;s4;s1s4;s2s3s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-1.9079,1.4744,0;-4.2902,-.3302,0;2.0447,-.0811,0;
Duplicates	ChEBI15567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15567.sdf