CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187270 (101706)

Formula C₈H₁₂O₂

MW 140.18

InChIKey WJBHDZBQZOMDFF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 7

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 1.33

logP 1.6547

PSA 37.3

MR 40.5038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.62696

PM7_Total_Energy_ev -1734.72707

PM7_Electronic_Energy_ev -8063.86694

PM7_Dipole_Debye 2.04077

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 201.52

PM7_COSMO_Volue_cubic_ang 194.31

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 11.599

PM7_Global_Hardness_ev 5.7995

PM7_Global_Softness_ev 0.17242865764290025

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.449875

PM7_Electrophilicity_ev 2.2121984869385294

OPENEYE_Name oct-7-ynoic acid

SMILES C#CCCCCCC(=O)O

Canonical_SMILES C#CCCCCCC(=O)O

InChI 1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)

AuxInfo 1/1/N:1,2,4,6,8,7,5,3,9,10/E:(9,10)/F:1,2,4,6,8,7,5,3,10,9/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:t1;;s2;s3;s4;s5;s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;7,0,0;2,0,0;6,0,0;3,0,0;5,0,0;4,0,0;7.5,-.866,0;7.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;4,.5,0;4,-.5,0;8,.866,0;

Duplicates ChEBI187270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	WJBHDZBQZOMDFF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	7
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	1.33
logP	1.6547
PSA	37.3
MR	40.5038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.62696
PM7_Total_Energy_ev	-1734.72707
PM7_Electronic_Energy_ev	-8063.86694
PM7_Dipole_Debye	2.04077
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	201.52
PM7_COSMO_Volue_cubic_ang	194.31
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	11.599
PM7_Global_Hardness_ev	5.7995
PM7_Global_Softness_ev	0.17242865764290025
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.449875
PM7_Electrophilicity_ev	2.2121984869385294
OPENEYE_Name	oct-7-ynoic acid
SMILES	C#CCCCCCC(=O)O
Canonical_SMILES	C#CCCCCCC(=O)O
InChI	1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)
AuxInfo	1/1/N:1,2,4,6,8,7,5,3,9,10/E:(9,10)/F:1,2,4,6,8,7,5,3,10,9/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:t1;;s2;s3;s4;s5;s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;7,0,0;2,0,0;6,0,0;3,0,0;5,0,0;4,0,0;7.5,-.866,0;7.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;4,.5,0;4,-.5,0;8,.866,0;
Duplicates	ChEBI187270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187270.sdf