CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181653 (97117)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey TVDMUSYVWJLIDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.0191

PSA 37.3

MR 70.1448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.01375

PM7_Total_Energy_ev -2730.46334

PM7_Electronic_Energy_ev -20100.82797

PM7_Dipole_Debye 4.08905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 262.67

PM7_COSMO_Volue_cubic_ang 312.47

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.4283275272494125

OPENEYE_Name (4~{a}~{R},5~{R},6~{R})-6-hydroxy-3-isopropylidene-4~{a},5-dimethyl-5,6,7,8-tetrahydro-4~{H}-naphthalen-2-one

SMILES C1=C2CCC(C(C2(CC(=C(C)C)C1=O)C)C)O

Canonical_SMILES O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C

InChI 1/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3

InChI_3D 1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15+/m0/s1

AuxInfo 1/0/N:12,13,14,15,6,8,1,7,5,9,2,4,10,3,11,17,16/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;d4;s2;s4;s6;;s8s9;s2s7s9;s5;s5;s9;s11;d3;s10;s1;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.8679,-.4978,0;1.7371,0,0;;0,1.0057,0;-.8675,1.5032,0;2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-.8704,2.5032,0;-1.732,1.0007,0;1.9555,2.276,0;2.6037,.5089,0;-.8653,-.5012,0;4.0722,2.6523,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;-.3704,2.5046,0;-.8718,3.0032,0;-1.3704,2.5017,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;4.5646,2.7391,0;

Duplicates ChEBI181653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	TVDMUSYVWJLIDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.0191
PSA	37.3
MR	70.1448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.01375
PM7_Total_Energy_ev	-2730.46334
PM7_Electronic_Energy_ev	-20100.82797
PM7_Dipole_Debye	4.08905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	262.67
PM7_COSMO_Volue_cubic_ang	312.47
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.4283275272494125
OPENEYE_Name	(4~{a}~{R},5~{R},6~{R})-6-hydroxy-3-isopropylidene-4~{a},5-dimethyl-5,6,7,8-tetrahydro-4~{H}-naphthalen-2-one
SMILES	C1=C2CCC(C(C2(CC(=C(C)C)C1=O)C)C)O
Canonical_SMILES	O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C
InChI	1/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3
InChI_3D	1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15+/m0/s1
AuxInfo	1/0/N:12,13,14,15,6,8,1,7,5,9,2,4,10,3,11,17,16/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;d4;s2;s4;s6;;s8s9;s2s7s9;s5;s5;s9;s11;d3;s10;s1;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.8679,-.4978,0;1.7371,0,0;;0,1.0057,0;-.8675,1.5032,0;2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-.8704,2.5032,0;-1.732,1.0007,0;1.9555,2.276,0;2.6037,.5089,0;-.8653,-.5012,0;4.0722,2.6523,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;-.3704,2.5046,0;-.8718,3.0032,0;-1.3704,2.5017,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;4.5646,2.7391,0;
Duplicates	ChEBI181653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181653.sdf