CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29565 (8702)

Formula C₇H₁₀O₂

MW 126.15

InChIKey NMEZJSDUZQOPFE-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 0.54

logP 1.5714

PSA 37.3

MR 34.9468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.36136

PM7_Total_Energy_ev -1585.87072

PM7_Electronic_Energy_ev -7431.51397

PM7_Dipole_Debye 2.53125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 160.48

PM7_COSMO_Volue_cubic_ang 156.7

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 9.995

PM7_Global_Hardness_ev 4.9975

PM7_Global_Softness_ev 0.2001000500250125

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.249375

PM7_Electrophilicity_ev 2.599750500250125

OPENEYE_Name cyclohexene-1-carboxylic acid

SMILES C1=C(CCCC1)C(=O)O

Canonical_SMILES OC(=O)C1=CCCCC1

InChI 1/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)

AuxInfo 1/1/N:6,4,7,1,5,2,3,8,9/E:(8,9)/F:6,4,7,1,5,2,3,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.164,-1.2544,0;

Duplicates ChEBI29565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	NMEZJSDUZQOPFE-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	0.54
logP	1.5714
PSA	37.3
MR	34.9468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.36136
PM7_Total_Energy_ev	-1585.87072
PM7_Electronic_Energy_ev	-7431.51397
PM7_Dipole_Debye	2.53125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	160.48
PM7_COSMO_Volue_cubic_ang	156.7
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	9.995
PM7_Global_Hardness_ev	4.9975
PM7_Global_Softness_ev	0.2001000500250125
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.249375
PM7_Electrophilicity_ev	2.599750500250125
OPENEYE_Name	cyclohexene-1-carboxylic acid
SMILES	C1=C(CCCC1)C(=O)O
Canonical_SMILES	OC(=O)C1=CCCCC1
InChI	1/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
AuxInfo	1/1/N:6,4,7,1,5,2,3,8,9/E:(8,9)/F:6,4,7,1,5,2,3,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.164,-1.2544,0;
Duplicates	ChEBI29565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29565.sdf