CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07726 (7199)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey BGNXCDMCOKJUMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.3953

PSA 40.46

MR 49.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.23821

PM7_Total_Energy_ev -2008.17154

PM7_Electronic_Energy_ev -11432.23923

PM7_Dipole_Debye 0.86054

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 201.46

PM7_COSMO_Volue_cubic_ang 216

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.234260279172994

OPENEYE_Name 2-~{tert}-butylbenzene-1,4-diol

SMILES c1cc(c(cc1O)C(C)(C)C)O

Canonical_SMILES Oc1ccc(c(c1)C(C)(C)C)O

InChI 1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

InChI_3D 1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,5,4,6,10,11,12/E:(1,2,3)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s7s8s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;1.735,2.0001,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;.433,-1.25,0;-.433,4.0104,0;

Duplicates DB07726

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	BGNXCDMCOKJUMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.3953
PSA	40.46
MR	49.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.23821
PM7_Total_Energy_ev	-2008.17154
PM7_Electronic_Energy_ev	-11432.23923
PM7_Dipole_Debye	0.86054
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	201.46
PM7_COSMO_Volue_cubic_ang	216
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.234260279172994
OPENEYE_Name	2-~{tert}-butylbenzene-1,4-diol
SMILES	c1cc(c(cc1O)C(C)(C)C)O
Canonical_SMILES	Oc1ccc(c(c1)C(C)(C)C)O
InChI	1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
InChI_3D	1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,5,4,6,10,11,12/E:(1,2,3)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4s7s8s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;1.735,2.0001,0;0,-1,0;0,3.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;.433,-1.25,0;-.433,4.0104,0;
Duplicates	DB07726
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07726.sdf