CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180436 (96286)

Formula C₉H₁₄O₂

MW 154.21

InChIKey ZVBREIRNEOXCKQ-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 5

Unbranched_Chain 7

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 2.11

logP 2.0719

PSA 26.3

MR 45.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.36825

PM7_Total_Energy_ev -1884.84742

PM7_Electronic_Energy_ev -9349.11841

PM7_Dipole_Debye 2.36535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 221.95

PM7_COSMO_Volue_cubic_ang 210.62

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.125

PM7_Global_Hardness_ev 4.5625

PM7_Global_Softness_ev 0.2191780821917808

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.140625

PM7_Electrophilicity_ev 2.382345890410959

OPENEYE_Name [(2~{E},4~{E})-hexa-2,4-dienyl] propanoate

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

Canonical_SMILES C/C=C/C=C/COC(=O)CC

InChI 1/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3

InChI_3D 1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+

AuxInfo 1/0/N:6,7,3,9,1,2,4,8,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;;s4;s5s7;d5;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,-3.4641,0;0,1.7321,0;-3,-5.1962,0;-2,-1.7321,0;-2.5,-4.3301,0;-1,-3.4641,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;

Duplicates ChEBI180436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	ZVBREIRNEOXCKQ-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	5
Unbranched_Chain	7
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	2.11
logP	2.0719
PSA	26.3
MR	45.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.36825
PM7_Total_Energy_ev	-1884.84742
PM7_Electronic_Energy_ev	-9349.11841
PM7_Dipole_Debye	2.36535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	221.95
PM7_COSMO_Volue_cubic_ang	210.62
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.125
PM7_Global_Hardness_ev	4.5625
PM7_Global_Softness_ev	0.2191780821917808
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.140625
PM7_Electrophilicity_ev	2.382345890410959
OPENEYE_Name	[(2~{E},4~{E})-hexa-2,4-dienyl] propanoate
SMILES	C(=CC)C=CCOC(=O)CC
Canonical_SMILES	C/C=C/C=C/COC(=O)CC
InChI	1/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3
InChI_3D	1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
AuxInfo	1/0/N:6,7,3,9,1,2,4,8,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;;s4;s5s7;d5;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,-3.4641,0;0,1.7321,0;-3,-5.1962,0;-2,-1.7321,0;-2.5,-4.3301,0;-1,-3.4641,0;-2.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;
Duplicates	ChEBI180436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180436.sdf