CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179256 (95270)

Formula C₉H₁₂O₂

MW 152.19

InChIKey CVNZYQJBZIJLCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

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 2.35

logP 1.8479

PSA 26.3

MR 45.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.50271

PM7_Total_Energy_ev -1856.89508

PM7_Electronic_Energy_ev -8928.35095

PM7_Dipole_Debye 2.34905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 217.91

PM7_COSMO_Volue_cubic_ang 204.26

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.93461921797005

OPENEYE_Name allyl (2~{E},4~{E})-hexa-2,4-dienoate

SMILES C=CCOC(=O)C=CC=CC

Canonical_SMILES C=CCOC(=O)/C=C/C=C/C

InChI 1/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3

InChI_3D 1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+

AuxInfo 1/0/N:8,1,6,5,4,2,3,9,7,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;w2;s2;d1;w4;s3;s6;s5;d7;s7s9;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;/rC:;4.5,2.5981,0;3.5,2.5981,0;5,1.732,0;1,0,0;6,1.732,0;3,1.7321,0;6.5,.866,0;1.5,.866,0;3.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;4.75,3.0311,0;3.25,3.0311,0;4.75,1.299,0;1.25,-.433,0;6.25,2.1651,0;6.067,.616,0;6.933,1.116,0;6.75,.433,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI179256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	CVNZYQJBZIJLCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
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	2.35
logP	1.8479
PSA	26.3
MR	45.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.50271
PM7_Total_Energy_ev	-1856.89508
PM7_Electronic_Energy_ev	-8928.35095
PM7_Dipole_Debye	2.34905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	217.91
PM7_COSMO_Volue_cubic_ang	204.26
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.93461921797005
OPENEYE_Name	allyl (2~{E},4~{E})-hexa-2,4-dienoate
SMILES	C=CCOC(=O)C=CC=CC
Canonical_SMILES	C=CCOC(=O)/C=C/C=C/C
InChI	1/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3
InChI_3D	1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
AuxInfo	1/0/N:8,1,6,5,4,2,3,9,7,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;w2;s2;d1;w4;s3;s6;s5;d7;s7s9;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;/rC:;4.5,2.5981,0;3.5,2.5981,0;5,1.732,0;1,0,0;6,1.732,0;3,1.7321,0;6.5,.866,0;1.5,.866,0;3.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;4.75,3.0311,0;3.25,3.0311,0;4.75,1.299,0;1.25,-.433,0;6.25,2.1651,0;6.067,.616,0;6.933,1.116,0;6.75,.433,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI179256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179256.sdf