CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188951_s0 (103228)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey QPXQUILITXIQFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5165

PSA 37.3

MR 70.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.78856

PM7_Total_Energy_ev -2703.91567

PM7_Electronic_Energy_ev -18987.15709

PM7_Dipole_Debye 2.05009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 269.11

PM7_COSMO_Volue_cubic_ang 303.3

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.280077530046052

OPENEYE_Name (1~{R},4~{R})-7-hydroxy-4-isopropyl-1,6-dimethyl-tetralin-2-one

SMILES c1c2c(cc(c1C)O)C(C(=O)CC2C(C)C)C

Canonical_SMILES CC([C@H]1CC(=O)[C@@H](c2c1cc(C)c(c2)O)C)C

InChI 1/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3

InChI_3D 1S/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3/t10-,11-/m1/s1

AuxInfo 1/0/N:13,14,11,12,1,8,2,15,5,9,10,4,3,6,7,17,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s4s7;s3s8;s5;s9;;;s10s13s14;d7;s6;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;4.3408,-.4979,0;-.8653,-.5012,0;.8679,2.0135,0;.8677,-.9978,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.5577,3.1126,0;1.912,3.8762,0;2.6166,3.8172,0;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;-.8646,-1.0012,0;

Duplicates ChEBI188951_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	QPXQUILITXIQFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5165
PSA	37.3
MR	70.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.78856
PM7_Total_Energy_ev	-2703.91567
PM7_Electronic_Energy_ev	-18987.15709
PM7_Dipole_Debye	2.05009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	269.11
PM7_COSMO_Volue_cubic_ang	303.3
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.280077530046052
OPENEYE_Name	(1~{R},4~{R})-7-hydroxy-4-isopropyl-1,6-dimethyl-tetralin-2-one
SMILES	c1c2c(cc(c1C)O)C(C(=O)CC2C(C)C)C
Canonical_SMILES	CC([C@H]1CC(=O)[C@@H](c2c1cc(C)c(c2)O)C)C
InChI	1/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3
InChI_3D	1S/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3/t10-,11-/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,8,2,15,5,9,10,4,3,6,7,17,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s4s7;s3s8;s5;s9;;;s10s13s14;d7;s6;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;4.3408,-.4979,0;-.8653,-.5012,0;.8679,2.0135,0;.8677,-.9978,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;2.922,1.8959,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.5577,3.1126,0;1.912,3.8762,0;2.6166,3.8172,0;1.2073,3.9351,0;.4437,3.2894,0;.5027,3.9941,0;1.0894,2.5258,0;-.8646,-1.0012,0;
Duplicates	ChEBI188951_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188951_s0.sdf