CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06902 (6226)

Formula C₁₅H₁₆O

MW 212.29

InChIKey QBDSZLJBMIMQRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.7181

PSA 20.23

MR 67.415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.20121

PM7_Total_Energy_ev -2353.45244

PM7_Electronic_Energy_ev -15530.16604

PM7_Dipole_Debye 1.82835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 249.1

PM7_COSMO_Volue_cubic_ang 279.5

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.179033956043956

OPENEYE_Name 4-(1-methyl-1-phenyl-ethyl)phenol

SMILES c1ccc(cc1)C(c2ccc(cc2)O)(C)C

Canonical_SMILES Oc1ccc(cc1)C(c1ccccc1)(C)C

InChI 1/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

InChI_3D 1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-.433,8.7708,0;

Duplicates DB06902

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.sdf

Formula	C₁₅H₁₆O
MW	212.29
InChIKey	QBDSZLJBMIMQRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.7181
PSA	20.23
MR	67.415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.20121
PM7_Total_Energy_ev	-2353.45244
PM7_Electronic_Energy_ev	-15530.16604
PM7_Dipole_Debye	1.82835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	249.1
PM7_COSMO_Volue_cubic_ang	279.5
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.179033956043956
OPENEYE_Name	4-(1-methyl-1-phenyl-ethyl)phenol
SMILES	c1ccc(cc1)C(c2ccc(cc2)O)(C)C
Canonical_SMILES	Oc1ccc(cc1)C(c1ccccc1)(C)C
InChI	1/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
InChI_3D	1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-.433,8.7708,0;
Duplicates	DB06902
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06902.sdf