CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185517_s0 (100141)

Formula C₁₃H₂₄O

MW 196.33

InChIKey LGVYUZVANMHKHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.1282

PSA 17.07

MR 64.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.16201

PM7_Total_Energy_ev -2217.08592

PM7_Electronic_Energy_ev -14378.81181

PM7_Dipole_Debye 3.16421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 281.89

PM7_COSMO_Volue_cubic_ang 299.33

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 10.085

PM7_Global_Hardness_ev 5.0425

PM7_Global_Softness_ev 0.1983143282102132

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.260625

PM7_Electrophilicity_ev 1.7362459345562717

OPENEYE_Name (6~{S})-6,10-dimethylundec-9-en-2-one

SMILES C(=C(C)C)CCC(C)CCCC(=O)C

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

InChI 1/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3

InChI_3D 1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:4,5,7,6,8,11,1,10,12,9,2,13,3,14/E:(1,2)/rA:38cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;;s1;s3;s8;s9;s11;s7s10s12;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-4.5,6.0622,0;-2.366,2.0981,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-4.5,6.5622,0;-4.5,5.5622,0;-5,6.0622,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-1.433,1.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;

Duplicates ChEBI185517_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.sdf

Formula	C₁₃H₂₄O
MW	196.33
InChIKey	LGVYUZVANMHKHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.1282
PSA	17.07
MR	64.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.16201
PM7_Total_Energy_ev	-2217.08592
PM7_Electronic_Energy_ev	-14378.81181
PM7_Dipole_Debye	3.16421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	281.89
PM7_COSMO_Volue_cubic_ang	299.33
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	10.085
PM7_Global_Hardness_ev	5.0425
PM7_Global_Softness_ev	0.1983143282102132
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.260625
PM7_Electrophilicity_ev	1.7362459345562717
OPENEYE_Name	(6~{S})-6,10-dimethylundec-9-en-2-one
SMILES	C(=C(C)C)CCC(C)CCCC(=O)C
Canonical_SMILES	C[C@H](CCC=C(C)C)CCCC(=O)C
InChI	1/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3
InChI_3D	1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:4,5,7,6,8,11,1,10,12,9,2,13,3,14/E:(1,2)/rA:38cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;;s1;s3;s8;s9;s11;s7s10s12;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-4.5,6.0622,0;-2.366,2.0981,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-3,6.9282,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-4.5,6.5622,0;-4.5,5.5622,0;-5,6.0622,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-1.433,1.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;
Duplicates	ChEBI185517_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185517_s0.sdf