CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192137 (105798)

Formula C₁₃H₂₀O

MW 192.3

InChIKey BGTBFNDXYDYBEY-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 3

Chiral_Centers 0

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 3.11

logP 3.6582

PSA 17.07

MR 61.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.18743

PM7_Total_Energy_ev -2162.38007

PM7_Electronic_Energy_ev -14549.15779

PM7_Dipole_Debye 3.27048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 242.31

PM7_COSMO_Volue_cubic_ang 272.8

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.2756794055201697

OPENEYE_Name (~{E})-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one

SMILES C1(=C(CCCC1(C)C)C)C(=O)C=CC

Canonical_SMILES C/C=C/C(=O)C1=C(C)CCCC1(C)C

InChI 1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3

InChI_3D 1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

AuxInfo 1/0/N:11,10,12,13,4,7,3,6,8,2,5,1,9,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1s3;s2;s6;s7;s1s8;s2;s4;s9;s9;d5;s3;s4;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;-3.2493,-.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.116,-.3785,0;-2.8144,-2.1266,0;-4.5465,-2.1291,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;

Duplicates ChEBI192137

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	BGTBFNDXYDYBEY-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	3
Chiral_Centers	0
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	3.11
logP	3.6582
PSA	17.07
MR	61.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.18743
PM7_Total_Energy_ev	-2162.38007
PM7_Electronic_Energy_ev	-14549.15779
PM7_Dipole_Debye	3.27048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	242.31
PM7_COSMO_Volue_cubic_ang	272.8
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.2756794055201697
OPENEYE_Name	(~{E})-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILES	C1(=C(CCCC1(C)C)C)C(=O)C=CC
Canonical_SMILES	C/C=C/C(=O)C1=C(C)CCCC1(C)C
InChI	1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3
InChI_3D	1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
AuxInfo	1/0/N:11,10,12,13,4,7,3,6,8,2,5,1,9,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1s3;s2;s6;s7;s1s8;s2;s4;s9;s9;d5;s3;s4;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;-3.2493,-.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1117,-3.3785,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.116,-.3785,0;-2.8144,-2.1266,0;-4.5465,-2.1291,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;
Duplicates	ChEBI192137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192137.sdf