CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191228_s0 (105068)

Formula C₉H₁₆O₂

MW 156.22

InChIKey VJICCZIMJKBXME-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 5

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 2.48

logP 2.4535

PSA 37.3

MR 46.6748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.97326

PM7_Total_Energy_ev -1912.58625

PM7_Electronic_Energy_ev -10172.41591

PM7_Dipole_Debye 2.00513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 218.9

PM7_COSMO_Volue_cubic_ang 221.21

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 11.065

PM7_Global_Hardness_ev 5.5325

PM7_Global_Softness_ev 0.1807501129688206

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.383125

PM7_Electrophilicity_ev 2.2112844328965204

OPENEYE_Name (2~{S})-2-vinylheptanoic acid

SMILES C=CC(C(=O)O)CCCCC

Canonical_SMILES CCCCC[C@H](C(=O)O)C=C

InChI 1/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)/t8-/m1/s1

AuxInfo 1/1/N:4,1,5,2,6,7,8,9,3,10,11/E:(10,11)/F:4,1,5,2,6,7,8,9,3,11,10/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s2s3s8;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;2.366,.366,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;3.2321,.866,0;2.366,-.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.567,5.4462,0;4.433,4.9462,0;4.25,5.6292,0;3.933,4.0801,0;3.067,4.5801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.067,1.116,0;2.799,-.884,0;

Duplicates ChEBI191228_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	VJICCZIMJKBXME-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	5
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	2.48
logP	2.4535
PSA	37.3
MR	46.6748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.97326
PM7_Total_Energy_ev	-1912.58625
PM7_Electronic_Energy_ev	-10172.41591
PM7_Dipole_Debye	2.00513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	218.9
PM7_COSMO_Volue_cubic_ang	221.21
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	11.065
PM7_Global_Hardness_ev	5.5325
PM7_Global_Softness_ev	0.1807501129688206
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.383125
PM7_Electrophilicity_ev	2.2112844328965204
OPENEYE_Name	(2~{S})-2-vinylheptanoic acid
SMILES	C=CC(C(=O)O)CCCCC
Canonical_SMILES	CCCCC[C@H](C(=O)O)C=C
InChI	1/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)/t8-/m1/s1
AuxInfo	1/1/N:4,1,5,2,6,7,8,9,3,10,11/E:(10,11)/F:4,1,5,2,6,7,8,9,3,11,10/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s5;s6;s7;s2s3s8;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;2.366,.366,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;3.2321,.866,0;2.366,-.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.567,5.4462,0;4.433,4.9462,0;4.25,5.6292,0;3.933,4.0801,0;3.067,4.5801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.067,1.116,0;2.799,-.884,0;
Duplicates	ChEBI191228_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191228_s0.sdf