CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07705 (7179)

Formula C₁₈H₁₅Cl₃N₂O

MW 381.69

InChIKey LEZWWPYKPKIXLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.8014

PSA 27.05

MR 98.192

ABS 0.55

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 19.2513

PM7_Total_Energy_ev -3880.60511

PM7_Electronic_Energy_ev -28726.88591

PM7_Dipole_Debye 4.07541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 366.89

PM7_COSMO_Volue_cubic_ang 431.41

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.3336997348261637

OPENEYE_Name 1-[(2~{S})-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

SMILES c1cc(ccc1COC(c2ccc(cc2Cl)Cl)Cn3ccnc3)Cl

Canonical_SMILES Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1

InChI 1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

InChI_3D 1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,8,9,7,17,16,10,11,13,14,12,15,18,22,23,24,19,20,21/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCCCCNNOClClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3;s4d5;s6d7;s7d12;s11;;s12s17;s8d10;s9s10s17;s16s18;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;/rC:3.9938,4.4154,0;3.9965,2.6804,0;1.3674,5.044,0;4.999,4.417,0;5.0017,2.682,0;1.3659,6.044,0;-.3693,6.0464,0;;-.3065,.9519,0;1.3131,.9519,0;3.4976,3.5472,0;.4961,4.5426,0;5.508,3.5503,0;.502,6.5477,0;-.3766,5.0413,0;2.4976,3.5457,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.4976,3.5441,0;6.508,3.5518,0;.5049,7.5477,0;-1.2433,4.5425,0;3.7425,4.8477,0;3.7465,2.2474,0;1.8004,4.794,0;5.2471,4.8511,0;5.251,2.2486,0;1.7992,6.2934,0;-.8012,6.2983,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;2.4984,3.0457,0;2.4969,4.0457,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;

Duplicates DB07705

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.sdf

Formula	C₁₈H₁₅Cl₃N₂O
MW	381.69
InChIKey	LEZWWPYKPKIXLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.8014
PSA	27.05
MR	98.192
ABS	0.55
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	19.2513
PM7_Total_Energy_ev	-3880.60511
PM7_Electronic_Energy_ev	-28726.88591
PM7_Dipole_Debye	4.07541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	366.89
PM7_COSMO_Volue_cubic_ang	431.41
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.3336997348261637
OPENEYE_Name	1-[(2~{S})-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES	c1cc(ccc1COC(c2ccc(cc2Cl)Cl)Cn3ccnc3)Cl
Canonical_SMILES	Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1
InChI	1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
InChI_3D	1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,8,9,7,17,16,10,11,13,14,12,15,18,22,23,24,19,20,21/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCCCCNNOClClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3;s4d5;s6d7;s7d12;s11;;s12s17;s8d10;s9s10s17;s16s18;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;/rC:3.9938,4.4154,0;3.9965,2.6804,0;1.3674,5.044,0;4.999,4.417,0;5.0017,2.682,0;1.3659,6.044,0;-.3693,6.0464,0;;-.3065,.9519,0;1.3131,.9519,0;3.4976,3.5472,0;.4961,4.5426,0;5.508,3.5503,0;.502,6.5477,0;-.3766,5.0413,0;2.4976,3.5457,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;1.4976,3.5441,0;6.508,3.5518,0;.5049,7.5477,0;-1.2433,4.5425,0;3.7425,4.8477,0;3.7465,2.2474,0;1.8004,4.794,0;5.2471,4.8511,0;5.251,2.2486,0;1.7992,6.2934,0;-.8012,6.2983,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;2.4984,3.0457,0;2.4969,4.0457,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;
Duplicates	DB07705
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07705.sdf