CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179881 (95799)

Formula C₉H₁₈O₂

MW 158.24

InChIKey KCTDZLVBGWXNSQ-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 1.89

logP 1.9083

PSA 37.3

MR 46.7388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.3272

PM7_Total_Energy_ev -1939.92476

PM7_Electronic_Energy_ev -10418.4421

PM7_Dipole_Debye 2.56432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 226.56

PM7_COSMO_Volue_cubic_ang 225.88

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 10.775

PM7_Global_Hardness_ev 5.3875

PM7_Global_Softness_ev 0.18561484918793503

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.346875

PM7_Electrophilicity_ev 1.960817842227378

OPENEYE_Name 1-hydroxynonan-3-one

SMILES C(=O)(CCCCCC)CCO

Canonical_SMILES CCCCCCC(=O)CCO

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

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

AuxInfo 1/0/N:2,5,7,8,6,3,4,9,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;s6s7;s4;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;

Duplicates ChEBI179881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	KCTDZLVBGWXNSQ-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	1.89
logP	1.9083
PSA	37.3
MR	46.7388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.3272
PM7_Total_Energy_ev	-1939.92476
PM7_Electronic_Energy_ev	-10418.4421
PM7_Dipole_Debye	2.56432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	226.56
PM7_COSMO_Volue_cubic_ang	225.88
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	10.775
PM7_Global_Hardness_ev	5.3875
PM7_Global_Softness_ev	0.18561484918793503
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.346875
PM7_Electrophilicity_ev	1.960817842227378
OPENEYE_Name	1-hydroxynonan-3-one
SMILES	C(=O)(CCCCCC)CCO
Canonical_SMILES	CCCCCCC(=O)CCO
InChI	1/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
InChI_3D	1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
AuxInfo	1/0/N:2,5,7,8,6,3,4,9,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5;s6s7;s4;d1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;
Duplicates	ChEBI179881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179881.sdf