CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191680_s0 (105451)

Formula C₁₅H₂₀O

MW 216.32

InChIKey YFZICPBAKZACEG-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 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 2.9

logP 3.8243

PSA 17.07

MR 68.509

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.78412

PM7_Total_Energy_ev -2407.29801

PM7_Electronic_Energy_ev -17031.55532

PM7_Dipole_Debye 4.94186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 259.24

PM7_COSMO_Volue_cubic_ang 296.12

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.6991718037768613

OPENEYE_Name (4~{a}~{R},7~{R})-7-isopropenyl-1,4~{a}-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

SMILES C1=CC2(C(=C(C1=O)C)CC(CC2)C(=C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2(C(=C(C)C(=O)C=C2)C1)C

InChI 1/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3

InChI_3D 1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3/t12-,15-/m1/s1

AuxInfo 1/0/N:6,14,13,15,9,1,10,2,8,7,3,11,4,5,12,16/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;d6;s4;;s9;s7s8s9;s2s4s10;s3;s7;s12;d5;s1;s2;s6;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.8679,.5078,0;.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;5.5398,.2408,0;5.1981,-.699,0;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;5.8412,-1.4648,0;2.6037,-.4968,0;-.8653,-1.5069,0;-.4337,.2487,0;.8679,1.0078,0;6.0322,.3278,0;5.2183,.6237,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.6455,-1.4734,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;5.4583,-1.7864,0;6.2241,-1.1433,0;6.1627,-1.8477,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;

Duplicates ChEBI191680_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.sdf

Formula	C₁₅H₂₀O
MW	216.32
InChIKey	YFZICPBAKZACEG-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	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	2.9
logP	3.8243
PSA	17.07
MR	68.509
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.78412
PM7_Total_Energy_ev	-2407.29801
PM7_Electronic_Energy_ev	-17031.55532
PM7_Dipole_Debye	4.94186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	259.24
PM7_COSMO_Volue_cubic_ang	296.12
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.6991718037768613
OPENEYE_Name	(4~{a}~{R},7~{R})-7-isopropenyl-1,4~{a}-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILES	C1=CC2(C(=C(C1=O)C)CC(CC2)C(=C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2(C(=C(C)C(=O)C=C2)C1)C
InChI	1/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3
InChI_3D	1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3/t12-,15-/m1/s1
AuxInfo	1/0/N:6,14,13,15,9,1,10,2,8,7,3,11,4,5,12,16/rA:36cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;d6;s4;;s9;s7s8s9;s2s4s10;s3;s7;s12;d5;s1;s2;s6;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.8679,.5078,0;.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;5.5398,.2408,0;5.1981,-.699,0;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;5.8412,-1.4648,0;2.6037,-.4968,0;-.8653,-1.5069,0;-.4337,.2487,0;.8679,1.0078,0;6.0322,.3278,0;5.2183,.6237,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.6455,-1.4734,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;5.4583,-1.7864,0;6.2241,-1.1433,0;6.1627,-1.8477,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;
Duplicates	ChEBI191680_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191680_s0.sdf