CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35078 (11470)

Formula C₉H₁₄O₄

MW 186.21

InChIKey GCGCKIUIBPEAQE-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.3521

PSA 74.6

MR 46.8066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.38503

PM7_Total_Energy_ev -2477.22258

PM7_Electronic_Energy_ev -13986.13984

PM7_Dipole_Debye 1.64071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.871

PM7_LUMO_Energy_ev 0.695

PM7_COSMO_Area_square_ang 207.44

PM7_COSMO_Volue_cubic_ang 224.5

PM7_Electron_Affinity_ev -0.695

PM7_Ionization_Energy_ev 10.871

PM7_Energy_Gap_ev 11.566

PM7_Global_Hardness_ev 5.783

PM7_Global_Softness_ev 0.17292062943109113

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.44575

PM7_Electrophilicity_ev 2.2382624935154762

OPENEYE_Name (1~{S},2~{S})-2-(carboxymethyl)cyclohexanecarboxylic acid

SMILES C(=O)(C1CCCCC1CC(=O)O)O

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

InChI 1/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,3,6,5,9,8,7,2,1,11,13,10,12/E:(10,11)(12,13)/F:4,3,6,5,9,8,7,2,1,13,11,12,10/rA:27cCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s12;s13;/rC:2.5903,1.1954,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;2.9305,.2551,0;-1.4316,5.0539,0;3.2346,1.9602,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.7268,1.8724,0;-3.0784,4.3203,0;

Duplicates ChEBI35078

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.sdf

Formula	C₉H₁₄O₄
MW	186.21
InChIKey	GCGCKIUIBPEAQE-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.3521
PSA	74.6
MR	46.8066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.38503
PM7_Total_Energy_ev	-2477.22258
PM7_Electronic_Energy_ev	-13986.13984
PM7_Dipole_Debye	1.64071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.871
PM7_LUMO_Energy_ev	0.695
PM7_COSMO_Area_square_ang	207.44
PM7_COSMO_Volue_cubic_ang	224.5
PM7_Electron_Affinity_ev	-0.695
PM7_Ionization_Energy_ev	10.871
PM7_Energy_Gap_ev	11.566
PM7_Global_Hardness_ev	5.783
PM7_Global_Softness_ev	0.17292062943109113
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.44575
PM7_Electrophilicity_ev	2.2382624935154762
OPENEYE_Name	(1~{S},2~{S})-2-(carboxymethyl)cyclohexanecarboxylic acid
SMILES	C(=O)(C1CCCCC1CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@@H]1CCCC[C@@H]1C(=O)O
InChI	1/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,3,6,5,9,8,7,2,1,11,13,10,12/E:(10,11)(12,13)/F:4,3,6,5,9,8,7,2,1,13,11,12,10/rA:27cCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s12;s13;/rC:2.5903,1.1954,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;2.9305,.2551,0;-1.4316,5.0539,0;3.2346,1.9602,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.7268,1.8724,0;-3.0784,4.3203,0;
Duplicates	ChEBI35078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35078.sdf