CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02617 (2897)

Formula C₁₇H₂₂Cl₂N₂O

MW 341.28

InChIKey WJBNLGBHMWNHRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.0481

PSA 38.05

MR 92.6898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.28972

PM7_Total_Energy_ev -3586.58567

PM7_Electronic_Energy_ev -27697.0524

PM7_Dipole_Debye 6.2728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 350.83

PM7_COSMO_Volue_cubic_ang 407

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.9569117766438593

OPENEYE_Name (2~{R})-2-(2,4-dichlorophenyl)-1-imidazol-1-yl-octan-2-ol

SMILES c1cc(cc(c1C(CCCCCC)(Cn2ccnc2)O)Cl)Cl

Canonical_SMILES CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O

InChI 1/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3

InChI_3D 1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,2,1,15,4,5,3,16,6,8,7,9,17,21,22,18,19,20/rA:44cCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s2d3;s3d7;;s10;s11;s12;s13;s14;;s7s15s16;s4d6;s5s6s16;s17;s8;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:-1.7549,5.1612,0;-2.7549,5.1597,0;-2.7573,3.4246,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2535,4.2899,0;-3.2587,4.2958,0;-1.7522,3.4172,0;4.4934,6.2987,0;3.4934,6.2972,0;2.4934,6.2957,0;1.4934,6.2941,0;.4934,6.2926,0;.495,5.2926,0;.498,3.2926,0;.4965,4.2926,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-4.2586,4.2987,0;-1.2534,2.5505,0;-1.5049,5.5942,0;-3.0043,5.5931,0;-3.0092,2.9926,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;4.4942,5.7987,0;4.4927,6.7987,0;4.9934,6.2995,0;3.4927,6.7972,0;3.4942,5.7972,0;2.4927,6.7957,0;2.4942,5.7957,0;1.4942,5.7941,0;1.4927,6.7941,0;-.0066,6.2918,0;.4927,6.7926,0;.995,5.2934,0;-.005,5.2918,0;.998,3.2934,0;-.002,3.2918,0;1.7458,4.7275,0;

Duplicates DB02617

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.sdf

Formula	C₁₇H₂₂Cl₂N₂O
MW	341.28
InChIKey	WJBNLGBHMWNHRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.0481
PSA	38.05
MR	92.6898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.28972
PM7_Total_Energy_ev	-3586.58567
PM7_Electronic_Energy_ev	-27697.0524
PM7_Dipole_Debye	6.2728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	350.83
PM7_COSMO_Volue_cubic_ang	407
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.9569117766438593
OPENEYE_Name	(2~{R})-2-(2,4-dichlorophenyl)-1-imidazol-1-yl-octan-2-ol
SMILES	c1cc(cc(c1C(CCCCCC)(Cn2ccnc2)O)Cl)Cl
Canonical_SMILES	CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O
InChI	1/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3
InChI_3D	1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,2,1,15,4,5,3,16,6,8,7,9,17,21,22,18,19,20/rA:44cCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s2d3;s3d7;;s10;s11;s12;s13;s14;;s7s15s16;s4d6;s5s6s16;s17;s8;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:-1.7549,5.1612,0;-2.7549,5.1597,0;-2.7573,3.4246,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2535,4.2899,0;-3.2587,4.2958,0;-1.7522,3.4172,0;4.4934,6.2987,0;3.4934,6.2972,0;2.4934,6.2957,0;1.4934,6.2941,0;.4934,6.2926,0;.495,5.2926,0;.498,3.2926,0;.4965,4.2926,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-4.2586,4.2987,0;-1.2534,2.5505,0;-1.5049,5.5942,0;-3.0043,5.5931,0;-3.0092,2.9926,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;4.4942,5.7987,0;4.4927,6.7987,0;4.9934,6.2995,0;3.4927,6.7972,0;3.4942,5.7972,0;2.4927,6.7957,0;2.4942,5.7957,0;1.4942,5.7941,0;1.4927,6.7941,0;-.0066,6.2918,0;.4927,6.7926,0;.995,5.2934,0;-.005,5.2918,0;.998,3.2934,0;-.002,3.2918,0;1.7458,4.7275,0;
Duplicates	DB02617
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02617.sdf