CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194107_s0 (2536682)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey DIYWBHDUHWPISH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

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 2.16

logP 2.447

PSA 29.46

MR 56.0748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.93138

PM7_Total_Energy_ev -2280.84683

PM7_Electronic_Energy_ev -14441.66074

PM7_Dipole_Debye 2.64573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 223.22

PM7_COSMO_Volue_cubic_ang 243.96

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 1.990078746349135

OPENEYE_Name (4~{R})-3,3,6-trimethylchroman-4-ol

SMILES c1cc2c(cc1C)C(C(CO2)(C)C)O

Canonical_SMILES Cc1ccc2c(c1)[C@H](O)C(CO2)(C)C

InChI 1/C12H16O2/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11,13H,7H2,1-3H3

InChI_3D 1S/C12H16O2/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11,13H,7H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:10,11,12,1,2,3,7,5,4,6,8,9,14,13/E:(2,3)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s6s7;s8;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;2.6052,1.5109,0;1.958,-1.2678,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;2.128,-1.738,0;

Duplicates CHEMBL5194107_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	DIYWBHDUHWPISH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
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	2.16
logP	2.447
PSA	29.46
MR	56.0748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.93138
PM7_Total_Energy_ev	-2280.84683
PM7_Electronic_Energy_ev	-14441.66074
PM7_Dipole_Debye	2.64573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	223.22
PM7_COSMO_Volue_cubic_ang	243.96
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	1.990078746349135
OPENEYE_Name	(4~{R})-3,3,6-trimethylchroman-4-ol
SMILES	c1cc2c(cc1C)C(C(CO2)(C)C)O
Canonical_SMILES	Cc1ccc2c(c1)[C@H](O)C(CO2)(C)C
InChI	1/C12H16O2/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11,13H,7H2,1-3H3
InChI_3D	1S/C12H16O2/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11,13H,7H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:10,11,12,1,2,3,7,5,4,6,8,9,14,13/E:(2,3)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s6s7;s8;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;2.6052,1.5109,0;1.958,-1.2678,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;2.128,-1.738,0;
Duplicates	CHEMBL5194107_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194107_s0.sdf