CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32319_s0 (10243)

Formula C₁₃H₂₀O

MW 192.3

InChIKey UZFLPKAIBPNNCA-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 3.1

logP 3.5141

PSA 17.07

MR 61.483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.55923

PM7_Total_Energy_ev -2162.31537

PM7_Electronic_Energy_ev -14330.35025

PM7_Dipole_Debye 3.24873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 247.46

PM7_COSMO_Volue_cubic_ang 276.24

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 9.401

PM7_Global_Hardness_ev 4.7005

PM7_Global_Softness_ev 0.21274332517817254

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.175125

PM7_Electrophilicity_ev 2.3512501063716624

OPENEYE_Name (~{E})-4-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

SMILES C1=C(C(C(CC1)(C)C)C=CC(=O)C)C

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

InChI 1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3

InChI_3D 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,13,6,1,3,4,7,2,5,8,9,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;s2s4;s7s8;s2;s5;s9;s9;d5;s1;s3;s4;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;

Duplicates ChEBI32319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	UZFLPKAIBPNNCA-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	3.1
logP	3.5141
PSA	17.07
MR	61.483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.55923
PM7_Total_Energy_ev	-2162.31537
PM7_Electronic_Energy_ev	-14330.35025
PM7_Dipole_Debye	3.24873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	247.46
PM7_COSMO_Volue_cubic_ang	276.24
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	9.401
PM7_Global_Hardness_ev	4.7005
PM7_Global_Softness_ev	0.21274332517817254
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.175125
PM7_Electrophilicity_ev	2.3512501063716624
OPENEYE_Name	(~{E})-4-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILES	C1=C(C(C(CC1)(C)C)C=CC(=O)C)C
Canonical_SMILES	CC(=O)/C=C/[C@H]1C(=CCCC1(C)C)C
InChI	1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3
InChI_3D	1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,13,6,1,3,4,7,2,5,8,9,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;s2s4;s7s8;s2;s5;s9;s9;d5;s1;s3;s4;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;-.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;
Duplicates	ChEBI32319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32319_s0.sdf