CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180433 (96283)

Formula C₉H₁₄O₂

MW 154.21

InChIKey VOLVXFXDLNXTMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.0719

PSA 26.3

MR 45.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.16427

PM7_Total_Energy_ev -1884.53141

PM7_Electronic_Energy_ev -9426.84748

PM7_Dipole_Debye 2.00543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.436

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 222.41

PM7_COSMO_Volue_cubic_ang 214.08

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 10.436

PM7_Energy_Gap_ev 10.332

PM7_Global_Hardness_ev 5.166

PM7_Global_Softness_ev 0.19357336430507163

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.2915

PM7_Electrophilicity_ev 2.6880468447541617

OPENEYE_Name allyl (~{E})-hex-2-enoate

SMILES C=CCOC(=O)C=CCCC

Canonical_SMILES CCC/C=C/C(=O)OCC=C

InChI 1/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3

InChI_3D 1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3/b7-6+

AuxInfo 1/0/N:6,1,9,3,7,4,2,8,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;w2;s2;;s4;s3;s6s7;d5;s5s8;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;3.5,2.5981,0;1,0,0;4.5,2.5981,0;3,1.7321,0;6,0,0;5,1.732,0;1.5,.866,0;5.5,.866,0;3.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;3.25,3.0311,0;1.25,-.433,0;4.75,3.0311,0;5.567,-.25,0;6.433,.25,0;6.25,-.433,0;4.567,1.482,0;5.433,1.982,0;1.067,1.116,0;1.933,.616,0;5.933,1.116,0;5.067,.616,0;

Duplicates ChEBI180433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	VOLVXFXDLNXTMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.0719
PSA	26.3
MR	45.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.16427
PM7_Total_Energy_ev	-1884.53141
PM7_Electronic_Energy_ev	-9426.84748
PM7_Dipole_Debye	2.00543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.436
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	222.41
PM7_COSMO_Volue_cubic_ang	214.08
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	10.436
PM7_Energy_Gap_ev	10.332
PM7_Global_Hardness_ev	5.166
PM7_Global_Softness_ev	0.19357336430507163
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.2915
PM7_Electrophilicity_ev	2.6880468447541617
OPENEYE_Name	allyl (~{E})-hex-2-enoate
SMILES	C=CCOC(=O)C=CCCC
Canonical_SMILES	CCC/C=C/C(=O)OCC=C
InChI	1/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3
InChI_3D	1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-7H,2-3,5,8H2,1H3/b7-6+
AuxInfo	1/0/N:6,1,9,3,7,4,2,8,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;w2;s2;;s4;s3;s6s7;d5;s5s8;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;3.5,2.5981,0;1,0,0;4.5,2.5981,0;3,1.7321,0;6,0,0;5,1.732,0;1.5,.866,0;5.5,.866,0;3.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;3.25,3.0311,0;1.25,-.433,0;4.75,3.0311,0;5.567,-.25,0;6.433,.25,0;6.25,-.433,0;4.567,1.482,0;5.433,1.982,0;1.067,1.116,0;1.933,.616,0;5.933,1.116,0;5.067,.616,0;
Duplicates	ChEBI180433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180433.sdf