CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18351_s0 (6980)

Formula C₆H₁₂O₂

MW 116.16

InChIKey SKCYVGUCBRYGTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

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 0.52

logP 0.7364

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.39672

PM7_Total_Energy_ev -1490.05347

PM7_Electronic_Energy_ev -6931.83167

PM7_Dipole_Debye 3.55609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 161.14

PM7_COSMO_Volue_cubic_ang 159.88

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 10.704

PM7_Global_Hardness_ev 5.352

PM7_Global_Softness_ev 0.18684603886397608

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.338

PM7_Electrophilicity_ev 2.327174981315396

OPENEYE_Name (4~{R})-4-hydroxyhexan-3-one

SMILES C(=O)(CC)C(CC)O

Canonical_SMILES CCC(=O)[C@@H](CC)O

InChI 1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:3,2,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1s2;s3;s1s5;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI18351_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	SKCYVGUCBRYGTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
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	0.52
logP	0.7364
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.39672
PM7_Total_Energy_ev	-1490.05347
PM7_Electronic_Energy_ev	-6931.83167
PM7_Dipole_Debye	3.55609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	161.14
PM7_COSMO_Volue_cubic_ang	159.88
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	10.704
PM7_Global_Hardness_ev	5.352
PM7_Global_Softness_ev	0.18684603886397608
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.338
PM7_Electrophilicity_ev	2.327174981315396
OPENEYE_Name	(4~{R})-4-hydroxyhexan-3-one
SMILES	C(=O)(CC)C(CC)O
Canonical_SMILES	CCC(=O)[C@@H](CC)O
InChI	1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:3,2,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1s2;s3;s1s5;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI18351_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18351_s0.sdf