CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192141_s0 (105803)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey SVVRHSSIDPLFOP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.4535

PSA 37.3

MR 49.3678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.20288

PM7_Total_Energy_ev -2035.80003

PM7_Electronic_Energy_ev -11646.97132

PM7_Dipole_Debye 2.06242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 212.91

PM7_COSMO_Volue_cubic_ang 224.37

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 10.278

PM7_Global_Hardness_ev 5.139

PM7_Global_Softness_ev 0.1945903872348706

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.28475

PM7_Electrophilicity_ev 1.8149212881883634

OPENEYE_Name (1~{R})-4-isopropylcyclohex-3-ene-1-carboxylic acid

SMILES C1=C(CCC(C1)C(=O)O)C(C)C

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

InChI 1/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)/t9-/m0/s1

AuxInfo 1/1/N:8,9,1,5,4,6,10,2,7,3,11,12/E:(1,2)(11,12)/F:8,9,1,5,4,6,10,2,7,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3s4s6;;;s2s8s9;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;-1,-1,0;0,-1,0;-.7873,4.2891,0;-2.112,3.1732,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;-2.4341,3.5556,0;

Duplicates ChEBI192141_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	SVVRHSSIDPLFOP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.4535
PSA	37.3
MR	49.3678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.20288
PM7_Total_Energy_ev	-2035.80003
PM7_Electronic_Energy_ev	-11646.97132
PM7_Dipole_Debye	2.06242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	212.91
PM7_COSMO_Volue_cubic_ang	224.37
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	10.278
PM7_Global_Hardness_ev	5.139
PM7_Global_Softness_ev	0.1945903872348706
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.28475
PM7_Electrophilicity_ev	1.8149212881883634
OPENEYE_Name	(1~{R})-4-isopropylcyclohex-3-ene-1-carboxylic acid
SMILES	C1=C(CCC(C1)C(=O)O)C(C)C
Canonical_SMILES	OC(=O)[C@@H]1CCC(=CC1)C(C)C
InChI	1/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)/t9-/m0/s1
AuxInfo	1/1/N:8,9,1,5,4,6,10,2,7,3,11,12/E:(1,2)(11,12)/F:8,9,1,5,4,6,10,2,7,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3s4s6;;;s2s8s9;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;-1,-1,0;0,-1,0;-.7873,4.2891,0;-2.112,3.1732,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;-2.4341,3.5556,0;
Duplicates	ChEBI192141_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192141_s0.sdf