CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179888 (95806)

Formula C₉H₁₈O₂

MW 158.24

InChIKey AGSKJBKUKWUEEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.9083

PSA 37.3

MR 46.7388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.97909

PM7_Total_Energy_ev -1939.9162

PM7_Electronic_Energy_ev -10218.72908

PM7_Dipole_Debye 4.90851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 229.76

PM7_COSMO_Volue_cubic_ang 225.61

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 10.837

PM7_Global_Hardness_ev 5.4185

PM7_Global_Softness_ev 0.1845529205499677

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.354625

PM7_Electrophilicity_ev 1.971717841653594

OPENEYE_Name 9-hydroxynonan-4-one

SMILES C(=O)(CCC)CCCCCO

Canonical_SMILES CCCC(=O)CCCCCO

InChI 1/C9H18O2/c1-2-6-9(11)7-4-3-5-8-10/h10H,2-8H2,1H3

InChI_3D 1S/C9H18O2/c1-2-6-9(11)7-4-3-5-8-10/h10H,2-8H2,1H3

AuxInfo 1/0/N:2,5,7,6,8,3,4,9,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s6;s7;s8;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-3,5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,5.1962,0;

Duplicates ChEBI179888

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	AGSKJBKUKWUEEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.9083
PSA	37.3
MR	46.7388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.97909
PM7_Total_Energy_ev	-1939.9162
PM7_Electronic_Energy_ev	-10218.72908
PM7_Dipole_Debye	4.90851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	229.76
PM7_COSMO_Volue_cubic_ang	225.61
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	10.837
PM7_Global_Hardness_ev	5.4185
PM7_Global_Softness_ev	0.1845529205499677
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.354625
PM7_Electrophilicity_ev	1.971717841653594
OPENEYE_Name	9-hydroxynonan-4-one
SMILES	C(=O)(CCC)CCCCCO
Canonical_SMILES	CCCC(=O)CCCCCO
InChI	1/C9H18O2/c1-2-6-9(11)7-4-3-5-8-10/h10H,2-8H2,1H3
InChI_3D	1S/C9H18O2/c1-2-6-9(11)7-4-3-5-8-10/h10H,2-8H2,1H3
AuxInfo	1/0/N:2,5,7,6,8,3,4,9,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4;s6;s7;s8;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-3,5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,5.1962,0;
Duplicates	ChEBI179888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179888.sdf