CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32325 (10248)

Formula C₁₃H₂₀O

MW 192.3

InChIKey PSQYTAPXSHCGMF-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 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 -52.47465

PM7_Total_Energy_ev -2162.44277

PM7_Electronic_Energy_ev -14317.95843

PM7_Dipole_Debye 3.57741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 246.21

PM7_COSMO_Volue_cubic_ang 273.75

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.3437836423118865

OPENEYE_Name (~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

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

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

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

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

AuxInfo 1/0/N:10,11,12,13,7,6,4,3,8,2,5,1,9,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;s6;s7;s1s8;s2;s5;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;-2.6003,-.5013,0;-2.5988,-1.5013,0;-3.4641,-2.0025,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3309,-1.5038,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;.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;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-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 ChEBI32325

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	PSQYTAPXSHCGMF-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	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	-52.47465
PM7_Total_Energy_ev	-2162.44277
PM7_Electronic_Energy_ev	-14317.95843
PM7_Dipole_Debye	3.57741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	246.21
PM7_COSMO_Volue_cubic_ang	273.75
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.3437836423118865
OPENEYE_Name	(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
InChI_3D	1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
AuxInfo	1/0/N:10,11,12,13,7,6,4,3,8,2,5,1,9,14/E:(3,4)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;s6;s7;s1s8;s2;s5;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;-2.6003,-.5013,0;-2.5988,-1.5013,0;-3.4641,-2.0025,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3309,-1.5038,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;.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;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-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	ChEBI32325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32325.sdf