CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04052 (4350)

Formula C₈H₁₀O

MW 122.17

InChIKey YCOXTKKNXUZSKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

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 1.67

logP 2.009

PSA 20.23

MR 38.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.17697

PM7_Total_Energy_ev -1413.22586

PM7_Electronic_Energy_ev -6801.62251

PM7_Dipole_Debye 1.50065

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 165.09

PM7_COSMO_Volue_cubic_ang 161.99

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.0986891414698743

OPENEYE_Name 3,4-dimethylphenol

SMILES c1cc(cc(c1C)C)O

Canonical_SMILES Oc1ccc(c(c1)C)C

InChI 1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

InChI_3D 1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;

Duplicates DB04052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.sdf

Formula	C₈H₁₀O
MW	122.17
InChIKey	YCOXTKKNXUZSKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
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	1.67
logP	2.009
PSA	20.23
MR	38.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.17697
PM7_Total_Energy_ev	-1413.22586
PM7_Electronic_Energy_ev	-6801.62251
PM7_Dipole_Debye	1.50065
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	165.09
PM7_COSMO_Volue_cubic_ang	161.99
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.0986891414698743
OPENEYE_Name	3,4-dimethylphenol
SMILES	c1cc(cc(c1C)C)O
Canonical_SMILES	Oc1ccc(c(c1)C)C
InChI	1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;
Duplicates	DB04052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04052.sdf