CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192110 (105774)

Formula C₁₃H₂₀O

MW 192.3

InChIKey CVDHBGKYPTUEAA-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 4

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 2.7

logP 3.6582

PSA 17.07

MR 61.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.53255

PM7_Total_Energy_ev -2162.29943

PM7_Electronic_Energy_ev -14539.16318

PM7_Dipole_Debye 4.37622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 238.65

PM7_COSMO_Volue_cubic_ang 271.95

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 9.647

PM7_Global_Hardness_ev 4.8235

PM7_Global_Softness_ev 0.2073183373069348

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.205875

PM7_Electrophilicity_ev 2.361019617497668

OPENEYE_Name 3-[(~{Z})-but-2-enyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(C(CCC1=O)(C)C)CC=CC)C

Canonical_SMILES C/C=CCC1=C(C)C(=O)CCC1(C)C

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

InChI_3D 1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5-

AuxInfo 1/0/N:10,9,11,12,4,5,13,6,7,1,2,3,8,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;s6;s2s7;s1;s4;s8;s8;s2s5;d3;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,-.4975,0;-1.735,0,0;;-4.9813,-.8797,0;-4.1146,-1.3785,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8466,-1.381,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;.8653,-.5013,0;-4.982,-.3797,0;-4.1138,-1.8785,0;.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;-5.596,-1.8136,0;-6.0972,-.9483,0;-6.2793,-1.6316,0;-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;-2.9986,-1.3098,0;-3.4999,-.4445,0;

Duplicates ChEBI192110

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	CVDHBGKYPTUEAA-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	4
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	2.7
logP	3.6582
PSA	17.07
MR	61.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.53255
PM7_Total_Energy_ev	-2162.29943
PM7_Electronic_Energy_ev	-14539.16318
PM7_Dipole_Debye	4.37622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	238.65
PM7_COSMO_Volue_cubic_ang	271.95
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	9.647
PM7_Global_Hardness_ev	4.8235
PM7_Global_Softness_ev	0.2073183373069348
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.205875
PM7_Electrophilicity_ev	2.361019617497668
OPENEYE_Name	3-[(~{Z})-but-2-enyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(CCC1=O)(C)C)CC=CC)C
Canonical_SMILES	C/C=CCC1=C(C)C(=O)CCC1(C)C
InChI	1/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3
InChI_3D	1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5-
AuxInfo	1/0/N:10,9,11,12,4,5,13,6,7,1,2,3,8,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;s6;s2s7;s1;s4;s8;s8;s2s5;d3;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.8675,-.4975,0;-1.735,0,0;;-4.9813,-.8797,0;-4.1146,-1.3785,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8466,-1.381,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;.8653,-.5013,0;-4.982,-.3797,0;-4.1138,-1.8785,0;.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;-5.596,-1.8136,0;-6.0972,-.9483,0;-6.2793,-1.6316,0;-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;-2.9986,-1.3098,0;-3.4999,-.4445,0;
Duplicates	ChEBI192110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192110.sdf