CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190784_s0 (104674)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey XNORMQKITMTNGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.9171

PSA 34.14

MR 64.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.55381

PM7_Total_Energy_ev -2580.83234

PM7_Electronic_Energy_ev -18092.59946

PM7_Dipole_Debye 4.91428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 249.46

PM7_COSMO_Volue_cubic_ang 287.12

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 3.0006540853527772

OPENEYE_Name (4~{a}~{S},5~{R},8~{a}~{S})-3-acetyl-4~{a},5-dimethyl-1,5,6,7,8,8~{a}-hexahydronaphthalen-2-one

SMILES C1=C(C(=O)CC2C1(C(CCC2)C)C)C(=O)C

Canonical_SMILES CC(=O)C1=C[C@@]2(C)[C@H](C)CCC[C@H]2CC1=O

InChI 1/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3

InChI_3D 1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m1/s1

AuxInfo 1/0/N:13,12,14,6,8,7,5,1,10,4,9,2,3,11,16,15/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;s6;s5s7;s8;s1s9s10;s4;s10;s11;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.8679,-1.5035,0;0,-1.0057,0;;-.8653,-1.5069,0;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-1.732,-1.0082,0;3.7279,-2.8458,0;1.7352,-2.7557,0;-.8675,.4975,0;-.8639,-2.5069,0;.8677,-2.0035,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1697,-.2484,0;2.2825,-1.8877,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-2.1654,-.7588,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.2291,0;1.2352,-2.7551,0;2.2352,-2.7562,0;1.7346,-3.2557,0;

Duplicates ChEBI190784_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	XNORMQKITMTNGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.9171
PSA	34.14
MR	64.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.55381
PM7_Total_Energy_ev	-2580.83234
PM7_Electronic_Energy_ev	-18092.59946
PM7_Dipole_Debye	4.91428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	249.46
PM7_COSMO_Volue_cubic_ang	287.12
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	3.0006540853527772
OPENEYE_Name	(4~{a}~{S},5~{R},8~{a}~{S})-3-acetyl-4~{a},5-dimethyl-1,5,6,7,8,8~{a}-hexahydronaphthalen-2-one
SMILES	C1=C(C(=O)CC2C1(C(CCC2)C)C)C(=O)C
Canonical_SMILES	CC(=O)C1=C[C@@]2(C)[C@H](C)CCC[C@H]2CC1=O
InChI	1/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3
InChI_3D	1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m1/s1
AuxInfo	1/0/N:13,12,14,6,8,7,5,1,10,4,9,2,3,11,16,15/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;s6;s5s7;s8;s1s9s10;s4;s10;s11;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.8679,-1.5035,0;0,-1.0057,0;;-.8653,-1.5069,0;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-1.732,-1.0082,0;3.7279,-2.8458,0;1.7352,-2.7557,0;-.8675,.4975,0;-.8639,-2.5069,0;.8677,-2.0035,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;2.1697,-.2484,0;2.2825,-1.8877,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-2.1654,-.7588,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.2291,0;1.2352,-2.7551,0;2.2352,-2.7562,0;1.7346,-3.2557,0;
Duplicates	ChEBI190784_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190784_s0.sdf