CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16111_t1 (5401)

Formula C₉H₁₆O₂

MW 156.22

InChIKey FCLPVKKIDAKMNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

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 2.2

logP 2.5976

PSA 37.3

MR 46.6748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.02022

PM7_Total_Energy_ev -1912.8396

PM7_Electronic_Energy_ev -10114.48926

PM7_Dipole_Debye 3.44447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 218.95

PM7_COSMO_Volue_cubic_ang 216.52

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 2.4780049295774647

OPENEYE_Name (~{Z})-6-hydroxynon-5-en-4-one

SMILES C(=O)(C=C(CCC)O)CCC

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

InChI 1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h7,10H,3-6H2,1-2H3

InChI_3D 1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h7,10H,3-6H2,1-2H3/b8-7-

AuxInfo 1/0/N:4,3,9,8,7,6,5,2,1,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4s7;d1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-1.5,-.866,0;-1.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-2.5,-2.5981,0;1,0,0;-2,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.25,-3.8971,0;-.25,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.5,0,0;

Duplicates ChEBI16111_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	FCLPVKKIDAKMNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
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	2.2
logP	2.5976
PSA	37.3
MR	46.6748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.02022
PM7_Total_Energy_ev	-1912.8396
PM7_Electronic_Energy_ev	-10114.48926
PM7_Dipole_Debye	3.44447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	218.95
PM7_COSMO_Volue_cubic_ang	216.52
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	2.4780049295774647
OPENEYE_Name	(~{Z})-6-hydroxynon-5-en-4-one
SMILES	C(=O)(C=C(CCC)O)CCC
Canonical_SMILES	CCC/C(=C/C(=O)CCC)/O
InChI	1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h7,10H,3-6H2,1-2H3
InChI_3D	1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h7,10H,3-6H2,1-2H3/b8-7-
AuxInfo	1/0/N:4,3,9,8,7,6,5,2,1,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4s7;d1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-1.5,-.866,0;-1.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-2.5,-2.5981,0;1,0,0;-2,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.25,-3.8971,0;-.25,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.5,0,0;
Duplicates	ChEBI16111_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t1.sdf