CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13111 (10878)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey SEBPXHSZHLFWRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.421

PSA 29.46

MR 67.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.67265

PM7_Total_Energy_ev -2581.31152

PM7_Electronic_Energy_ev -18043.21642

PM7_Dipole_Debye 1.39918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 255.47

PM7_COSMO_Volue_cubic_ang 286.79

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 1.7926385087305332

OPENEYE_Name 2,2,5,7,8-pentamethylchroman-6-ol

SMILES c12c(c(c(c(c1OC(CC2)(C)C)C)C)O)C

Canonical_SMILES Cc1c2OC(C)(C)CCc2c(c(c1C)O)C

InChI 1/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3

InChI_3D 1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3

AuxInfo 1/0/N:12,11,10,13,14,7,8,4,3,2,1,6,5,9,16,15/E:(4,5)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s7;s8;s2;s3;s4;s9;s9;s5s9;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.8646,-1.0013,0;

Duplicates DB13111

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	SEBPXHSZHLFWRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.421
PSA	29.46
MR	67.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.67265
PM7_Total_Energy_ev	-2581.31152
PM7_Electronic_Energy_ev	-18043.21642
PM7_Dipole_Debye	1.39918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	255.47
PM7_COSMO_Volue_cubic_ang	286.79
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	1.7926385087305332
OPENEYE_Name	2,2,5,7,8-pentamethylchroman-6-ol
SMILES	c12c(c(c(c(c1OC(CC2)(C)C)C)C)O)C
Canonical_SMILES	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C
InChI	1/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
InChI_3D	1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
AuxInfo	1/0/N:12,11,10,13,14,7,8,4,3,2,1,6,5,9,16,15/E:(4,5)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s7;s8;s2;s3;s4;s9;s9;s5s9;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.8646,-1.0013,0;
Duplicates	DB13111
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13111.sdf