CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29564 (8701)

Formula C₈H₁₄O₂

MW 142.2

InChIKey VZFUCHSFHOYXIS-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

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 1.78

logP 2.0414

PSA 37.3

MR 40.2278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.19434

PM7_Total_Energy_ev -1763.19548

PM7_Electronic_Energy_ev -9451.14019

PM7_Dipole_Debye 1.9176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 177.86

PM7_COSMO_Volue_cubic_ang 187.74

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 11.664

PM7_Global_Hardness_ev 5.832

PM7_Global_Softness_ev 0.17146776406035666

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.458

PM7_Electrophilicity_ev 2.10239231824417

OPENEYE_Name cycloheptanecarboxylic acid

SMILES C(=O)(C1CCCCCC1)O

Canonical_SMILES OC(=O)C1CCCCCC1

InChI 1/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)(9,10)/F:2,3,4,5,6,7,8,1,10,9/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:2.9587,-2.5565,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0221,-3.5545,0;3.7913,-2.0026,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;4.2392,-2.2247,0;

Duplicates ChEBI29564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	VZFUCHSFHOYXIS-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
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	1.78
logP	2.0414
PSA	37.3
MR	40.2278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.19434
PM7_Total_Energy_ev	-1763.19548
PM7_Electronic_Energy_ev	-9451.14019
PM7_Dipole_Debye	1.9176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	177.86
PM7_COSMO_Volue_cubic_ang	187.74
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	11.664
PM7_Global_Hardness_ev	5.832
PM7_Global_Softness_ev	0.17146776406035666
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.458
PM7_Electrophilicity_ev	2.10239231824417
OPENEYE_Name	cycloheptanecarboxylic acid
SMILES	C(=O)(C1CCCCCC1)O
Canonical_SMILES	OC(=O)C1CCCCCC1
InChI	1/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10/E:(1,2)(3,4)(5,6)(9,10)/F:2,3,4,5,6,7,8,1,10,9/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:2.9587,-2.5565,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0221,-3.5545,0;3.7913,-2.0026,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;4.2392,-2.2247,0;
Duplicates	ChEBI29564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29564.sdf