CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00818 (926)

Formula C₁₂H₁₈O

MW 178.27

InChIKey OLBCVFGFOZPWHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

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 3.23

logP 3.639

PSA 20.23

MR 57.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.28746

PM7_Total_Energy_ev -2012.88034

PM7_Electronic_Energy_ev -12712.46854

PM7_Dipole_Debye 1.40703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 231.07

PM7_COSMO_Volue_cubic_ang 248.69

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 2.0587875760208516

OPENEYE_Name 2,6-diisopropylphenol

SMILES c1cc(c(c(c1)C(C)C)O)C(C)C

Canonical_SMILES CC(c1cccc(c1O)C(C)C)C

InChI 1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

InChI_3D 1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,11,12,4,5,6,13/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s7s8;s5s9s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.1369,2.807,0;1.9837,1.5664,0;-.433,4.0104,0;

Duplicates DB00818

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.sdf

Formula	C₁₂H₁₈O
MW	178.27
InChIKey	OLBCVFGFOZPWHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
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	3.23
logP	3.639
PSA	20.23
MR	57.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.28746
PM7_Total_Energy_ev	-2012.88034
PM7_Electronic_Energy_ev	-12712.46854
PM7_Dipole_Debye	1.40703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	231.07
PM7_COSMO_Volue_cubic_ang	248.69
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	2.0587875760208516
OPENEYE_Name	2,6-diisopropylphenol
SMILES	c1cc(c(c(c1)C(C)C)O)C(C)C
Canonical_SMILES	CC(c1cccc(c1O)C(C)C)C
InChI	1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
InChI_3D	1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,11,12,4,5,6,13/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s4s7s8;s5s9s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.1369,2.807,0;1.9837,1.5664,0;-.433,4.0104,0;
Duplicates	DB00818
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00818.sdf