CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194737 (2537370)

Formula C₁₃H₂₀O

MW 192.3

InChIKey JPLMAZWNBDFRML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.36

logP 3.348

PSA 17.07

MR 59.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.5898

PM7_Total_Energy_ev -2162.74896

PM7_Electronic_Energy_ev -14891.79521

PM7_Dipole_Debye 3.05902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.871

PM7_COSMO_Area_square_ang 231.6

PM7_COSMO_Volue_cubic_ang 265.54

PM7_Electron_Affinity_ev -0.871

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 1.7604157053475413

OPENEYE_Name (3~{a}~{R},8~{a}~{S})-4,7,7-trimethyl-2,3,3~{a},6,8,8~{a}-hexahydroazulen-1-one

SMILES C1=C(C2CCC(=O)C2CC(C1)(C)C)C

Canonical_SMILES O=C1CC[C@@H]2[C@@H]1CC(C)(C)CC=C2C

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

InChI_3D 1S/C13H20O/c1-9-6-7-13(2,3)8-11-10(9)4-5-12(11)14/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1

AuxInfo 1/0/N:11,12,13,6,5,1,4,7,2,8,9,3,10,14/E:(2,3)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s2s6;s3s7s8;s4s7;s2;s10;s10;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.434,-.9043,0;1.4131,-1.1217,0;3.1582,.8139,0;;3.7428,.0008,0;3.15,-.8066,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.8094,-2.8262,0;-1.2759,1.2908,0;.4262,2.6584,0;3.4718,1.7634,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;1.1945,1.5846,0;1.8027,1.4469,0;1.7483,-.2755,0;2.6039,.2126,0;2.2964,-2.713,0;1.3223,-2.9395,0;1.9226,-3.3133,0;-1.3852,.8028,0;-1.1667,1.7787,0;-1.7638,1.4,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;

Duplicates CHEMBL5194737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	JPLMAZWNBDFRML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.36
logP	3.348
PSA	17.07
MR	59.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.5898
PM7_Total_Energy_ev	-2162.74896
PM7_Electronic_Energy_ev	-14891.79521
PM7_Dipole_Debye	3.05902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.871
PM7_COSMO_Area_square_ang	231.6
PM7_COSMO_Volue_cubic_ang	265.54
PM7_Electron_Affinity_ev	-0.871
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	1.7604157053475413
OPENEYE_Name	(3~{a}~{R},8~{a}~{S})-4,7,7-trimethyl-2,3,3~{a},6,8,8~{a}-hexahydroazulen-1-one
SMILES	C1=C(C2CCC(=O)C2CC(C1)(C)C)C
Canonical_SMILES	O=C1CC[C@@H]2[C@@H]1CC(C)(C)CC=C2C
InChI	1/C13H20O/c1-9-6-7-13(2,3)8-11-10(9)4-5-12(11)14/h6,10-11H,4-5,7-8H2,1-3H3
InChI_3D	1S/C13H20O/c1-9-6-7-13(2,3)8-11-10(9)4-5-12(11)14/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1
AuxInfo	1/0/N:11,12,13,6,5,1,4,7,2,8,9,3,10,14/E:(2,3)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s2s6;s3s7s8;s4s7;s2;s10;s10;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.434,-.9043,0;1.4131,-1.1217,0;3.1582,.8139,0;;3.7428,.0008,0;3.15,-.8066,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.8094,-2.8262,0;-1.2759,1.2908,0;.4262,2.6584,0;3.4718,1.7634,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;1.1945,1.5846,0;1.8027,1.4469,0;1.7483,-.2755,0;2.6039,.2126,0;2.2964,-2.713,0;1.3223,-2.9395,0;1.9226,-3.3133,0;-1.3852,.8028,0;-1.1667,1.7787,0;-1.7638,1.4,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;
Duplicates	CHEMBL5194737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194737.sdf