CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181625 (97104)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey KLDSZMWMGCWFKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

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 2.09

logP 2.8108

PSA 37.3

MR 70.8788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.00261

PM7_Total_Energy_ev -2757.86095

PM7_Electronic_Energy_ev -20710.99952

PM7_Dipole_Debye 2.07528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 271.44

PM7_COSMO_Volue_cubic_ang 318.71

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.79

PM7_Global_Hardness_ev 4.895

PM7_Global_Softness_ev 0.20429009193054137

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.22375

PM7_Electrophilicity_ev 2.531203677221655

OPENEYE_Name (4~{a}~{R},5~{S},6~{S},8~{R},8~{a}~{S})-6-hydroxy-5-isopropyl-3,8-dimethyl-4~{a},5,6,7,8,8~{a}-hexahydro-1~{H}-naphthalen-2-one

SMILES C1=C(C(=O)CC2C1C(C(CC2C)O)C(C)C)C

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

InChI 1/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3

InChI_3D 1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14+,15+/m1/s1

AuxInfo 1/0/N:13,14,12,11,1,5,4,15,8,2,7,6,3,10,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s1;s4s6;s5s7;s6;s5s9;s2;s8;;;s9s13s14;d3;s10;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-1.5035,0;0,-1.0057,0;;.8679,.5078,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4748,-1.0035,0;-.8653,-1.5069,0;3.2428,1.2737,0;2.9615,-3.4882,0;4.3702,-3.6123,0;3.7279,-2.8458,0;-.8675,.4975,0;5.1981,-.699,0;.8677,-2.0035,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;2.2783,.8885,0;2.2825,-1.8877,0;3.6455,-1.4734,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;2.6403,-3.105,0;3.2826,-3.8714,0;2.5783,-3.8093,0;3.987,-3.9334,0;4.6914,-3.9955,0;4.7534,-3.2911,0;4.1111,-2.5247,0;5.5196,-1.0819,0;

Duplicates ChEBI181625

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	KLDSZMWMGCWFKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
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	2.09
logP	2.8108
PSA	37.3
MR	70.8788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.00261
PM7_Total_Energy_ev	-2757.86095
PM7_Electronic_Energy_ev	-20710.99952
PM7_Dipole_Debye	2.07528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	271.44
PM7_COSMO_Volue_cubic_ang	318.71
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.79
PM7_Global_Hardness_ev	4.895
PM7_Global_Softness_ev	0.20429009193054137
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.22375
PM7_Electrophilicity_ev	2.531203677221655
OPENEYE_Name	(4~{a}~{R},5~{S},6~{S},8~{R},8~{a}~{S})-6-hydroxy-5-isopropyl-3,8-dimethyl-4~{a},5,6,7,8,8~{a}-hexahydro-1~{H}-naphthalen-2-one
SMILES	C1=C(C(=O)CC2C1C(C(CC2C)O)C(C)C)C
Canonical_SMILES	C[C@@H]1C[C@H](O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C
InChI	1/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3
InChI_3D	1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14+,15+/m1/s1
AuxInfo	1/0/N:13,14,12,11,1,5,4,15,8,2,7,6,3,10,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s1;s4s6;s5s7;s6;s5s9;s2;s8;;;s9s13s14;d3;s10;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:.8679,-1.5035,0;0,-1.0057,0;;.8679,.5078,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4748,-1.0035,0;-.8653,-1.5069,0;3.2428,1.2737,0;2.9615,-3.4882,0;4.3702,-3.6123,0;3.7279,-2.8458,0;-.8675,.4975,0;5.1981,-.699,0;.8677,-2.0035,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;2.2783,.8885,0;2.2825,-1.8877,0;3.6455,-1.4734,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;2.6403,-3.105,0;3.2826,-3.8714,0;2.5783,-3.8093,0;3.987,-3.9334,0;4.6914,-3.9955,0;4.7534,-3.2911,0;4.1111,-2.5247,0;5.5196,-1.0819,0;
Duplicates	ChEBI181625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181625.sdf