CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179943_s0 (95864)

Formula C₈H₁₆O₂

MW 144.21

InChIKey MHOXVRWQBOAOAU-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 4

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 1.46

logP 1.3741

PSA 37.3

MR 41.9318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.59902

PM7_Total_Energy_ev -1789.99785

PM7_Electronic_Energy_ev -9457.26649

PM7_Dipole_Debye 2.56188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 202.2

PM7_COSMO_Volue_cubic_ang 205.85

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 1.889360859309962

OPENEYE_Name (3~{R})-3-(hydroxymethyl)heptan-2-one

SMILES C(=O)(C)C(CCCC)CO

Canonical_SMILES CCCC[C@@H](C(=O)C)CO

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

InChI_3D 1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,1,8,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;;s1s6s7;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;1.2321,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.2141,-.701,0;-3.7141,-1.567,0;-4.3971,-1.384,0;-2.8481,-1.067,0;-3.3481,-.201,0;-1.9821,-.567,0;-2.4821,.299,0;-1.616,.799,0;-1.116,-.067,0;.116,1.799,0;.616,.933,0;-.75,1.299,0;1.2321,2.366,0;

Duplicates ChEBI179943_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	MHOXVRWQBOAOAU-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	4
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	1.46
logP	1.3741
PSA	37.3
MR	41.9318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.59902
PM7_Total_Energy_ev	-1789.99785
PM7_Electronic_Energy_ev	-9457.26649
PM7_Dipole_Debye	2.56188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	202.2
PM7_COSMO_Volue_cubic_ang	205.85
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	1.889360859309962
OPENEYE_Name	(3~{R})-3-(hydroxymethyl)heptan-2-one
SMILES	C(=O)(C)C(CCCC)CO
Canonical_SMILES	CCCC[C@@H](C(=O)C)CO
InChI	1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChI_3D	1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,1,8,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;;s1s6s7;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-.5,-.866,0;-3.9641,-1.134,0;-3.0981,-.634,0;-2.2321,-.134,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;1.2321,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.2141,-.701,0;-3.7141,-1.567,0;-4.3971,-1.384,0;-2.8481,-1.067,0;-3.3481,-.201,0;-1.9821,-.567,0;-2.4821,.299,0;-1.616,.799,0;-1.116,-.067,0;.116,1.799,0;.616,.933,0;-.75,1.299,0;1.2321,2.366,0;
Duplicates	ChEBI179943_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179943_s0.sdf