CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13237 (10965)

Formula C₂₁H₂₆Cl₂O

MW 365.34

InChIKey HQVZOORKDNCGCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 7.63

logP 7.0036

PSA 20.23

MR 106.176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.74496

PM7_Total_Energy_ev -3760.29016

PM7_Electronic_Energy_ev -32271.60144

PM7_Dipole_Debye 2.82228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 350.59

PM7_COSMO_Volue_cubic_ang 462.74

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.61487074100548

OPENEYE_Name 2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)phenol

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Cc2ccc(cc2Cl)Cl)O

Canonical_SMILES Clc1ccc(c(c1)Cl)Cc1cc(ccc1O)C(CC(C)(C)C)(C)C

InChI 1/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

InChI_3D 1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

AuxInfo 1/0/N:15,16,17,13,14,2,1,4,3,18,5,6,19,8,9,7,11,12,10,21,20,23,24,22/E:(1,2,3)(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s4d6;s6d8;;;;;;s8s9;;s7s13s14s19;s15s16s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;3.47,1.9899,0;-.8675,1.5027,0;4.3376,2.4873,0;.8675,.4975,0;3.4788,3.995,0;;2.6025,2.4976,0;.8675,1.5027,0;0,2.0104,0;4.3464,3.4873,0;2.6025,3.5027,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;1.735,2.0001,0;-1,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;5.2161,3.9809,0;1.7394,4.0078,0;-1.3001,.2469,0;3.4678,1.4899,0;-1.3012,1.7514,0;4.7691,2.2347,0;1.3001,.2469,0;3.4833,4.495,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;1.9837,1.5664,0;1.4863,2.4339,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;

Duplicates DB13237

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.sdf

Formula	C₂₁H₂₆Cl₂O
MW	365.34
InChIKey	HQVZOORKDNCGCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	7.63
logP	7.0036
PSA	20.23
MR	106.176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.74496
PM7_Total_Energy_ev	-3760.29016
PM7_Electronic_Energy_ev	-32271.60144
PM7_Dipole_Debye	2.82228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	350.59
PM7_COSMO_Volue_cubic_ang	462.74
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.61487074100548
OPENEYE_Name	2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)phenol
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Cc2ccc(cc2Cl)Cl)O
Canonical_SMILES	Clc1ccc(c(c1)Cl)Cc1cc(ccc1O)C(CC(C)(C)C)(C)C
InChI	1/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
InChI_3D	1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
AuxInfo	1/0/N:15,16,17,13,14,2,1,4,3,18,5,6,19,8,9,7,11,12,10,21,20,23,24,22/E:(1,2,3)(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCCOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s4d6;s6d8;;;;;;s8s9;;s7s13s14s19;s15s16s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;3.47,1.9899,0;-.8675,1.5027,0;4.3376,2.4873,0;.8675,.4975,0;3.4788,3.995,0;;2.6025,2.4976,0;.8675,1.5027,0;0,2.0104,0;4.3464,3.4873,0;2.6025,3.5027,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;1.735,2.0001,0;-1,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;5.2161,3.9809,0;1.7394,4.0078,0;-1.3001,.2469,0;3.4678,1.4899,0;-1.3012,1.7514,0;4.7691,2.2347,0;1.3001,.2469,0;3.4833,4.495,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;1.9837,1.5664,0;1.4863,2.4339,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;
Duplicates	DB13237
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13237.sdf