CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186437 (2528288)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey UOGJPRBLNZEFEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.1909

PSA 40.46

MR 68.5608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.79689

PM7_Total_Energy_ev -2703.01491

PM7_Electronic_Energy_ev -18386.33829

PM7_Dipole_Debye 1.73634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 266.88

PM7_COSMO_Volue_cubic_ang 300.63

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.2562747660979636

OPENEYE_Name 7-(4-hydroxyphenyl)spiro[3.5]nonan-2-ol

SMILES c1cc(ccc1C2CCC3(CC2)CC(C3)O)O

Canonical_SMILES O[C@@H]1C[C@]2(C1)CC[C@H](CC2)c1ccc(cc1)O

InChI 1/C15H20O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,14,16-17H,5-10H2

InChI_3D 1S/C15H20O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,14,16-17H,5-10H2/t12-,14-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,11,12,5,13,6,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s5s7s8;s11s12;s9s10s11s12;s6;s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-1.1587,-2.1122,0;-2.2773,-.7859,0;-1.9271,-2.7603,0;-3.0457,-1.434,0;-1.3377,-1.1283,0;-2.8745,-2.4245,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;;3.4332,0,0;2.0111,0,0;-3.6389,-3.0692,0;4.1404,.7071,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-.3831,.3213,0;3.7868,-.3536,0;-3.5508,-3.5614,0;4.6233,.5776,0;

Duplicates CHEMBL5186437

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	UOGJPRBLNZEFEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.1909
PSA	40.46
MR	68.5608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.79689
PM7_Total_Energy_ev	-2703.01491
PM7_Electronic_Energy_ev	-18386.33829
PM7_Dipole_Debye	1.73634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	266.88
PM7_COSMO_Volue_cubic_ang	300.63
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.2562747660979636
OPENEYE_Name	7-(4-hydroxyphenyl)spiro[3.5]nonan-2-ol
SMILES	c1cc(ccc1C2CCC3(CC2)CC(C3)O)O
Canonical_SMILES	O[C@@H]1C[C@]2(C1)CC[C@H](CC2)c1ccc(cc1)O
InChI	1/C15H20O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,14,16-17H,5-10H2
InChI_3D	1S/C15H20O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,14,16-17H,5-10H2/t12-,14-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,11,12,5,13,6,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s5s7s8;s11s12;s9s10s11s12;s6;s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-1.1587,-2.1122,0;-2.2773,-.7859,0;-1.9271,-2.7603,0;-3.0457,-1.434,0;-1.3377,-1.1283,0;-2.8745,-2.4245,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;2.7223,-.711,0;2.7223,.7111,0;;3.4332,0,0;2.0111,0,0;-3.6389,-3.0692,0;4.1404,.7071,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-.3831,.3213,0;3.7868,-.3536,0;-3.5508,-3.5614,0;4.6233,.5776,0;
Duplicates	CHEMBL5186437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186437.sdf