CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17611_s0 (6502)

Formula C₆H₁₀O₂

MW 114.14

InChIKey TWEVQGUWCLBRMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

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 -0.27

logP 0.4904

PSA 37.3

MR 30.2038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.75493

PM7_Total_Energy_ev -1463.10558

PM7_Electronic_Energy_ev -6704.49401

PM7_Dipole_Debye 3.71277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 146.55

PM7_COSMO_Volue_cubic_ang 144.39

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 10.794

PM7_Global_Hardness_ev 5.397

PM7_Global_Softness_ev 0.1852881230313137

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.34925

PM7_Electrophilicity_ev 1.9671728738187881

OPENEYE_Name (3~{R})-3-hydroxycyclohexanone

SMILES C1(=O)CCCC(C1)O

Canonical_SMILES O[C@@H]1CCCC(=O)C1

InChI 1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2

InChI_3D 1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2/t5-/m1/s1

AuxInfo 1/0/N:4,5,2,3,6,1,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-1.4975,0;2.34,2.6473,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;2.8327,2.7322,0;

Duplicates ChEBI17611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	TWEVQGUWCLBRMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
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	-0.27
logP	0.4904
PSA	37.3
MR	30.2038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.75493
PM7_Total_Energy_ev	-1463.10558
PM7_Electronic_Energy_ev	-6704.49401
PM7_Dipole_Debye	3.71277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	146.55
PM7_COSMO_Volue_cubic_ang	144.39
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	10.794
PM7_Global_Hardness_ev	5.397
PM7_Global_Softness_ev	0.1852881230313137
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.34925
PM7_Electrophilicity_ev	1.9671728738187881
OPENEYE_Name	(3~{R})-3-hydroxycyclohexanone
SMILES	C1(=O)CCCC(C1)O
Canonical_SMILES	O[C@@H]1CCCC(=O)C1
InChI	1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2
InChI_3D	1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2/t5-/m1/s1
AuxInfo	1/0/N:4,5,2,3,6,1,8,7/rA:18cCCCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-1.4975,0;2.34,2.6473,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;2.8327,2.7322,0;
Duplicates	ChEBI17611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17611_s0.sdf