CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49250_s0 (14203)

Formula C₁₃H₂₀O

MW 192.3

InChIKey SFEOKXHPFMOVRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

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 3.45

logP 3.5141

PSA 17.07

MR 61.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.581

PM7_Total_Energy_ev -2162.14047

PM7_Electronic_Energy_ev -14359.7579

PM7_Dipole_Debye 2.72165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 247.25

PM7_COSMO_Volue_cubic_ang 277.04

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.495798586934262

OPENEYE_Name (~{E})-4-[(1~{S})-2,2-dimethyl-6-methylene-cyclohexyl]but-3-en-2-one

SMILES C1(=C)CCCC(C1C=CC(=O)C)(C)C

Canonical_SMILES CC(=O)/C=C/[C@@H]1C(=C)CCCC1(C)C

InChI 1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3

InChI_3D 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m1/s1

AuxInfo 1/0/N:2,11,12,13,7,6,3,4,8,1,5,9,10,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;s7;s1s4;s8s9;s5;s10;s10;d5;s2;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8675,-.4975,0;.8675,-1.4975,0;4.1008,-.4644,0;3.4587,.3022,0;5.0857,-.2918,0;;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;5.7278,-1.0584,0;2.34,2.6473,0;2.7195,.8296,0;5.4287,.6476,0;.4345,-1.7475,0;1.3005,-1.7475,0;3.9293,-.9341,0;3.6302,.7719,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9051,-.4702,0;6.1111,-.7374,0;5.3444,-1.3794,0;6.0488,-1.4418,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;

Duplicates ChEBI49250_s0;ChEBI49251

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	SFEOKXHPFMOVRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
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	3.45
logP	3.5141
PSA	17.07
MR	61.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.581
PM7_Total_Energy_ev	-2162.14047
PM7_Electronic_Energy_ev	-14359.7579
PM7_Dipole_Debye	2.72165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	247.25
PM7_COSMO_Volue_cubic_ang	277.04
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.495798586934262
OPENEYE_Name	(~{E})-4-[(1~{S})-2,2-dimethyl-6-methylene-cyclohexyl]but-3-en-2-one
SMILES	C1(=C)CCCC(C1C=CC(=O)C)(C)C
Canonical_SMILES	CC(=O)/C=C/[C@@H]1C(=C)CCCC1(C)C
InChI	1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3
InChI_3D	1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m1/s1
AuxInfo	1/0/N:2,11,12,13,7,6,3,4,8,1,5,9,10,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;s7;s1s4;s8s9;s5;s10;s10;d5;s2;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8675,-.4975,0;.8675,-1.4975,0;4.1008,-.4644,0;3.4587,.3022,0;5.0857,-.2918,0;;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;5.7278,-1.0584,0;2.34,2.6473,0;2.7195,.8296,0;5.4287,.6476,0;.4345,-1.7475,0;1.3005,-1.7475,0;3.9293,-.9341,0;3.6302,.7719,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9051,-.4702,0;6.1111,-.7374,0;5.3444,-1.3794,0;6.0488,-1.4418,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;
Duplicates	ChEBI49250_s0;ChEBI49251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49250_s0.sdf