CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187139 (2529032)

Formula C₁₅H₁₈O₂

MW 230.31

InChIKey CSUQKBOYWWCPCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.45

logP 3.3991

PSA 37.3

MR 67.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.03958

PM7_Total_Energy_ev -2675.94148

PM7_Electronic_Energy_ev -17778.02014

PM7_Dipole_Debye 1.92288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 261.57

PM7_COSMO_Volue_cubic_ang 293.66

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.33314599604004

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

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

Canonical_SMILES O=C1CC2(C1)CCC(CC2)c1ccc(cc1)O

InChI 1/C15H18O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,16H,5-10H2

InChI_3D 1S/C15H18O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,16H,5-10H2

AuxInfo 1/0/N:1,2,3,4,10,11,12,13,8,9,5,14,6,7,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s10;s11;s5s10s11;s8s9s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;3.4332,0,0;2.7223,-.711,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;;2.0111,0,0;4.4332,0,0;-3.6389,-3.0692,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;.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;-.3831,.3213,0;-3.5508,-3.5614,0;

Duplicates CHEMBL5187139

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.sdf

Formula	C₁₅H₁₈O₂
MW	230.31
InChIKey	CSUQKBOYWWCPCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.45
logP	3.3991
PSA	37.3
MR	67.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.03958
PM7_Total_Energy_ev	-2675.94148
PM7_Electronic_Energy_ev	-17778.02014
PM7_Dipole_Debye	1.92288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	261.57
PM7_COSMO_Volue_cubic_ang	293.66
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.33314599604004
OPENEYE_Name	7-(4-hydroxyphenyl)spiro[3.5]nonan-2-one
SMILES	c1cc(ccc1C2CCC3(CC(=O)C3)CC2)O
Canonical_SMILES	O=C1CC2(C1)CCC(CC2)c1ccc(cc1)O
InChI	1/C15H18O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,16H,5-10H2
InChI_3D	1S/C15H18O2/c16-13-3-1-11(2-4-13)12-5-7-15(8-6-12)9-14(17)10-15/h1-4,12,16H,5-10H2
AuxInfo	1/0/N:1,2,3,4,10,11,12,13,8,9,5,14,6,7,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s10;s11;s5s10s11;s8s9s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;3.4332,0,0;2.7223,-.711,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;1.5112,.8716,0;;2.0111,0,0;4.4332,0,0;-3.6389,-3.0692,0;-.6882,-2.2813,0;-2.3647,-.2936,0;-1.8375,-3.2522,0;-3.5155,-1.2628,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;.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;-.3831,.3213,0;-3.5508,-3.5614,0;
Duplicates	CHEMBL5187139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187139.sdf