CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196005_s0 (2538762)

Formula C₁₅H₁₆O₂

MW 228.29

InChIKey QKAFEZABUWOAIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2918

PSA 29.46

MR 68.6148

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.4747

PM7_Total_Energy_ev -2648.8578

PM7_Electronic_Energy_ev -17924.67947

PM7_Dipole_Debye 3.2373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 249.81

PM7_COSMO_Volue_cubic_ang 279.65

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 2.647604817959604

OPENEYE_Name (4~{R})-3,3-dimethyl-2,4-dihydrobenzo[g]chromen-4-ol

SMILES c1ccc2cc3c(cc2c1)C(C(CO3)(C)C)O

Canonical_SMILES O[C@H]1c2cc3ccccc3cc2OCC1(C)C

InChI 1/C15H16O2/c1-15(2)9-17-13-8-11-6-4-3-5-10(11)7-12(13)14(15)16/h3-8,14,16H,9H2,1-2H3

InChI_3D 1S/C15H16O2/c1-15(2)9-17-13-8-11-6-4-3-5-10(11)7-12(13)14(15)16/h3-8,14,16H,9H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,11,7,8,9,10,12,13,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;;s9;s11s12;s13;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;4.3415,1.5149,0;5.2154,1.0084,0;5.8156,2.6523,0;6.9387,.704,0;4.3422,-.5013,0;3.6965,2.2791,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.5999,2.0123,0;2.6033,-.9989,0;5.7082,.0869,0;5.3861,-.4698,0;4.6627,1.8981,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;7.0257,1.1964,0;6.8518,.2116,0;7.4311,.617,0;3.8662,2.7494,0;

Duplicates CHEMBL5196005_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.sdf

Formula	C₁₅H₁₆O₂
MW	228.29
InChIKey	QKAFEZABUWOAIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2918
PSA	29.46
MR	68.6148
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.4747
PM7_Total_Energy_ev	-2648.8578
PM7_Electronic_Energy_ev	-17924.67947
PM7_Dipole_Debye	3.2373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	249.81
PM7_COSMO_Volue_cubic_ang	279.65
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	2.647604817959604
OPENEYE_Name	(4~{R})-3,3-dimethyl-2,4-dihydrobenzo[g]chromen-4-ol
SMILES	c1ccc2cc3c(cc2c1)C(C(CO3)(C)C)O
Canonical_SMILES	O[C@H]1c2cc3ccccc3cc2OCC1(C)C
InChI	1/C15H16O2/c1-15(2)9-17-13-8-11-6-4-3-5-10(11)7-12(13)14(15)16/h3-8,14,16H,9H2,1-2H3
InChI_3D	1S/C15H16O2/c1-15(2)9-17-13-8-11-6-4-3-5-10(11)7-12(13)14(15)16/h3-8,14,16H,9H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,11,7,8,9,10,12,13,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;;s9;s11s12;s13;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.6012,1.5123,0;2.6038,-.4989,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;4.3415,1.5149,0;5.2154,1.0084,0;5.8156,2.6523,0;6.9387,.704,0;4.3422,-.5013,0;3.6965,2.2791,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;2.5999,2.0123,0;2.6033,-.9989,0;5.7082,.0869,0;5.3861,-.4698,0;4.6627,1.8981,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;7.0257,1.1964,0;6.8518,.2116,0;7.4311,.617,0;3.8662,2.7494,0;
Duplicates	CHEMBL5196005_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196005_s0.sdf