CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179560_s0 (95532)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey WDQKPFOXMDAVIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 7

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 2.49

logP 2.2968

PSA 37.3

MR 51.5458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.81508

PM7_Total_Energy_ev -2089.97007

PM7_Electronic_Energy_ev -11737.53535

PM7_Dipole_Debye 3.66017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.353

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 246.09

PM7_COSMO_Volue_cubic_ang 246.82

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 10.353

PM7_Energy_Gap_ev 10.661

PM7_Global_Hardness_ev 5.3305

PM7_Global_Softness_ev 0.18759966232060782

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.332625

PM7_Electrophilicity_ev 2.3661482271831913

OPENEYE_Name (2~{R})-2-hydroxydecan-3-one

SMILES C(=O)(CCCCCCC)C(C)O

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

InChI 1/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h9,11H,3-8H2,1-2H3

InChI_3D 1S/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,5,7,9,8,6,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7s8;s1s3;d1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;4.6962,-3.866,0;-1,1.7321,0;-.5,-.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;.366,1.366,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.75,-1.299,0;-.933,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI179560_s0;ChEBI179562

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	WDQKPFOXMDAVIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	7
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	2.49
logP	2.2968
PSA	37.3
MR	51.5458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.81508
PM7_Total_Energy_ev	-2089.97007
PM7_Electronic_Energy_ev	-11737.53535
PM7_Dipole_Debye	3.66017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.353
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	246.09
PM7_COSMO_Volue_cubic_ang	246.82
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	10.353
PM7_Energy_Gap_ev	10.661
PM7_Global_Hardness_ev	5.3305
PM7_Global_Softness_ev	0.18759966232060782
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.332625
PM7_Electrophilicity_ev	2.3661482271831913
OPENEYE_Name	(2~{R})-2-hydroxydecan-3-one
SMILES	C(=O)(CCCCCCC)C(C)O
Canonical_SMILES	CCCCCCCC(=O)[C@H](O)C
InChI	1/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h9,11H,3-8H2,1-2H3
InChI_3D	1S/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,5,7,9,8,6,4,10,1,12,11/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7s8;s1s3;d1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;4.6962,-3.866,0;-1,1.7321,0;-.5,-.866,0;3.8301,-3.366,0;.366,-1.366,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;.366,1.366,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.75,-1.299,0;-.933,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI179560_s0;ChEBI179562
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179560_s0.sdf