CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36999_s0 (11989)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey CDSMSBUVCWHORP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

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 0.93

logP 2.3736

PSA 37.3

MR 48.8938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.34935

PM7_Total_Energy_ev -2008.02567

PM7_Electronic_Energy_ev -11094.14293

PM7_Dipole_Debye 2.20005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 208.68

PM7_COSMO_Volue_cubic_ang 219.06

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 2.611787050213458

OPENEYE_Name (4~{R})-4-isopropenylcyclohexene-1-carboxylic acid

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

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

InChI 1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:3,10,6,8,1,7,5,9,2,4,11,12/E:(11,12)/F:3,10,6,8,1,7,5,9,2,4,12,11/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s1;s2;s7;s5s6s8;s5;d4;s4;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-2.112,3.1732,0;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;.866,-2,0;

Duplicates ChEBI36999_s0;ChEBI109544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	CDSMSBUVCWHORP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
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	0.93
logP	2.3736
PSA	37.3
MR	48.8938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.34935
PM7_Total_Energy_ev	-2008.02567
PM7_Electronic_Energy_ev	-11094.14293
PM7_Dipole_Debye	2.20005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	208.68
PM7_COSMO_Volue_cubic_ang	219.06
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	2.611787050213458
OPENEYE_Name	(4~{R})-4-isopropenylcyclohexene-1-carboxylic acid
SMILES	C1=C(CCC(C1)C(=C)C)C(=O)O
Canonical_SMILES	CC(=C)[C@@H]1CCC(=CC1)C(=O)O
InChI	1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:3,10,6,8,1,7,5,9,2,4,11,12/E:(11,12)/F:3,10,6,8,1,7,5,9,2,4,12,11/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;d3;s1;s2;s7;s5s6s8;s5;d4;s4;s1;s3;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-2.112,3.1732,0;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;.866,-2,0;
Duplicates	ChEBI36999_s0;ChEBI109544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36999_s0.sdf