CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179942_s0 (95863)

Formula C₈H₁₆O₂

MW 144.21

InChIKey QWEHQNZGVUHHME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

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 1.64

logP 1.5166

PSA 37.3

MR 41.9318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.60064

PM7_Total_Energy_ev -1790.02308

PM7_Electronic_Energy_ev -9378.3886

PM7_Dipole_Debye 3.58549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 202.9

PM7_COSMO_Volue_cubic_ang 205.44

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 2.4011881808025324

OPENEYE_Name (3~{S})-3-hydroxyoctan-2-one

SMILES C(=O)(C)C(CCCCC)O

Canonical_SMILES CCCCC[C@@H](C(=O)C)O

InChI 1/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3

InChI_3D 1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:3,2,4,5,6,7,1,8,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s1s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-2.067,4.5801,0;-2.933,4.0801,0;-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;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI179942_s0;ChEBI179951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	QWEHQNZGVUHHME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
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	1.64
logP	1.5166
PSA	37.3
MR	41.9318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.60064
PM7_Total_Energy_ev	-1790.02308
PM7_Electronic_Energy_ev	-9378.3886
PM7_Dipole_Debye	3.58549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	202.9
PM7_COSMO_Volue_cubic_ang	205.44
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	2.4011881808025324
OPENEYE_Name	(3~{S})-3-hydroxyoctan-2-one
SMILES	C(=O)(C)C(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](C(=O)C)O
InChI	1/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3
InChI_3D	1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:3,2,4,5,6,7,1,8,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s1s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-2.067,4.5801,0;-2.933,4.0801,0;-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;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI179942_s0;ChEBI179951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179942_s0.sdf