CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179561_s0 (95533)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey WQMUDPTXGSGWFD-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 2.63

logP 2.2968

PSA 37.3

MR 51.5458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.48991

PM7_Total_Energy_ev -2089.9403

PM7_Electronic_Energy_ev -11962.40542

PM7_Dipole_Debye 3.57575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 242.42

PM7_COSMO_Volue_cubic_ang 248.3

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 10.717

PM7_Global_Hardness_ev 5.3585

PM7_Global_Softness_ev 0.1866193897545955

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.339625

PM7_Electrophilicity_ev 2.3933153167864143

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

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

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

InChI 1/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h10,12H,3-8H2,1-2H3

InChI_3D 1S/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h10,12H,3-8H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,1,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s1s9;d1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-4,6.9282,0;-3.5,6.0622,0;-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;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-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 ChEBI179561_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	WQMUDPTXGSGWFD-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	2.63
logP	2.2968
PSA	37.3
MR	51.5458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.48991
PM7_Total_Energy_ev	-2089.9403
PM7_Electronic_Energy_ev	-11962.40542
PM7_Dipole_Debye	3.57575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	242.42
PM7_COSMO_Volue_cubic_ang	248.3
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	10.717
PM7_Global_Hardness_ev	5.3585
PM7_Global_Softness_ev	0.1866193897545955
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.339625
PM7_Electrophilicity_ev	2.3933153167864143
OPENEYE_Name	(3~{S})-3-hydroxydecan-2-one
SMILES	C(=O)(C)C(CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@@H](C(=O)C)O
InChI	1/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h10,12H,3-8H2,1-2H3
InChI_3D	1S/C10H20O2/c1-3-4-5-6-7-8-10(12)9(2)11/h10,12H,3-8H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,1,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s1s9;d1;s10;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;-.5,-.866,0;-4,6.9282,0;-3.5,6.0622,0;-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;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-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	ChEBI179561_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179561_s0.sdf