CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27804 (7839)

Formula C₇H₁₁O₂

MW 127.16

InChIKey NZNMSOFKMUBTKW-QNGOLZOYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.6513

PSA 37.3

MR 35.4208

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.94174

PM7_Total_Energy_ev -1601.30517

PM7_Electronic_Energy_ev -7721.69947

PM7_Dipole_Debye 11.21741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.24

PM7_LUMO_Energy_ev 7.225

PM7_COSMO_Area_square_ang 161.99

PM7_COSMO_Volue_cubic_ang 162.11

PM7_Electron_Affinity_ev -7.225

PM7_Ionization_Energy_ev 4.24

PM7_Energy_Gap_ev 11.465

PM7_Global_Hardness_ev 5.7325

PM7_Global_Softness_ev 0.17444395987788922

PM7_Chemical_Potential_ev 1.4925

PM7_Electronigativity_ev -1.4925

PM7_Back_Donation_Energy_ev -1.433125

PM7_Electrophilicity_ev 0.1942918665503707

OPENEYE_Name cyclohexanecarboxylate

SMILES C(=O)(C1CCCCC1)[O-]

Canonical_SMILES OC(=O)C1CCCCC1

InChI 1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1/fC7H11O2/q-1

InChI_3D 1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:20nCCCCCCCO-OHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.112,3.1732,0;-.7873,4.2891,0;.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;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates ChEBI27804

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.sdf

Formula	C₇H₁₁O₂
MW	127.16
InChIKey	NZNMSOFKMUBTKW-QNGOLZOYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.6513
PSA	37.3
MR	35.4208
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.94174
PM7_Total_Energy_ev	-1601.30517
PM7_Electronic_Energy_ev	-7721.69947
PM7_Dipole_Debye	11.21741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.24
PM7_LUMO_Energy_ev	7.225
PM7_COSMO_Area_square_ang	161.99
PM7_COSMO_Volue_cubic_ang	162.11
PM7_Electron_Affinity_ev	-7.225
PM7_Ionization_Energy_ev	4.24
PM7_Energy_Gap_ev	11.465
PM7_Global_Hardness_ev	5.7325
PM7_Global_Softness_ev	0.17444395987788922
PM7_Chemical_Potential_ev	1.4925
PM7_Electronigativity_ev	-1.4925
PM7_Back_Donation_Energy_ev	-1.433125
PM7_Electrophilicity_ev	0.1942918665503707
OPENEYE_Name	cyclohexanecarboxylate
SMILES	C(=O)(C1CCCCC1)[O-]
Canonical_SMILES	OC(=O)C1CCCCC1
InChI	1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1/fC7H11O2/q-1
InChI_3D	1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:20nCCCCCCCO-OHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.112,3.1732,0;-.7873,4.2891,0;.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;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	ChEBI27804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27804.sdf