CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13434_s0_p7 (11180)

Formula C₂₄H₂₁Cl₂N₂OS

MW 456.41

InChIKey ZCJYUTQZBAIHBS-NNCZLKLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.01

logP 7.5134

PSA 55.25

MR 124.71

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.78735

PM7_Total_Energy_ev -4602.24869

PM7_Electronic_Energy_ev -40698.75236

PM7_Dipole_Debye 8.1922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -4.299

PM7_COSMO_Area_square_ang 406.6

PM7_COSMO_Volue_cubic_ang 534.5

PM7_Electron_Affinity_ev 4.299

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 6.939

PM7_Global_Hardness_ev 3.4695

PM7_Global_Softness_ev 0.2882259691598213

PM7_Chemical_Potential_ev -7.7685

PM7_Electronigativity_ev 7.7685

PM7_Back_Donation_Energy_ev -0.867375

PM7_Electrophilicity_ev 8.697159857328145

OPENEYE_Name 1-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazol-3-ium

SMILES c1ccc(cc1)Sc2ccc(cc2)COC(c3ccc(cc3Cl)Cl)Cn4cc[nH+]c4

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@H](Cn1c[nH]cc1)OCc1ccc(cc1)Sc1ccccc1

InChI 1/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/fC24H21Cl2N2OS/h27H/q+1

InChI_3D 1S/C24H21Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24,27H,15-16H2/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,7,8,4,5,11,9,10,6,21,19,12,23,22,20,13,17,15,16,14,18,24,29,30,25,26,27,28/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;d7s8;s9d10;s11d12;s12d14;;;d19;s13;;s14s23;d20s21;s19s20s23;s22s24;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s22;s22;s23;s23;s24;s25;s21;/rC:-6.125,-3.6132,0;-5.317,-3.024,0;-6.0245,-4.6082,0;-.1477,-4.3743,0;-1.1659,-2.9695,0;2.3494,-3.3457,0;-4.3991,-3.4339,0;-5.1066,-5.0181,0;-.9616,-4.9642,0;-1.9798,-3.5594,0;2.9362,-4.1554,0;4.3441,-3.1412,0;-.2539,-3.38,0;2.762,-2.4291,0;-4.2893,-4.433,0;-1.8817,-4.5598,0;3.9315,-4.0579,0;3.7614,-2.3222,0;;1.3131,.9519,0;-.3065,.9519,0;.5557,-2.7931,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;1.3654,-2.2062,0;-2.6914,-5.1466,0;4.5148,-4.8701,0;4.1719,-1.4103,0;-6.5815,-3.4093,0;-5.3694,-2.5268,0;-6.4297,-4.901,0;.3092,-4.5776,0;-1.2168,-2.4721,0;1.852,-3.3966,0;-3.9952,-3.1393,0;-5.0564,-5.5156,0;-.9084,-5.4614,0;-2.4357,-3.3542,0;2.731,-4.6114,0;4.8417,-3.0925,0;-.2944,-.4041,0;1.7888,1.1058,0;.2623,-2.3883,0;.8492,-3.1979,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;.4999,2.0426,0;-.7821,1.1062,0;

Duplicates DB13434_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.sdf

Formula	C₂₄H₂₁Cl₂N₂OS
MW	456.41
InChIKey	ZCJYUTQZBAIHBS-NNCZLKLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.01
logP	7.5134
PSA	55.25
MR	124.71
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.78735
PM7_Total_Energy_ev	-4602.24869
PM7_Electronic_Energy_ev	-40698.75236
PM7_Dipole_Debye	8.1922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-4.299
PM7_COSMO_Area_square_ang	406.6
PM7_COSMO_Volue_cubic_ang	534.5
PM7_Electron_Affinity_ev	4.299
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	6.939
PM7_Global_Hardness_ev	3.4695
PM7_Global_Softness_ev	0.2882259691598213
PM7_Chemical_Potential_ev	-7.7685
PM7_Electronigativity_ev	7.7685
PM7_Back_Donation_Energy_ev	-0.867375
PM7_Electrophilicity_ev	8.697159857328145
OPENEYE_Name	1-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazol-3-ium
SMILES	c1ccc(cc1)Sc2ccc(cc2)COC(c3ccc(cc3Cl)Cl)Cn4cc[nH+]c4
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@H](Cn1c[nH]cc1)OCc1ccc(cc1)Sc1ccccc1
InChI	1/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/fC24H21Cl2N2OS/h27H/q+1
InChI_3D	1S/C24H21Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24,27H,15-16H2/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,7,8,4,5,11,9,10,6,21,19,12,23,22,20,13,17,15,16,14,18,24,29,30,25,26,27,28/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+NOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;d7s8;s9d10;s11d12;s12d14;;;d19;s13;;s14s23;d20s21;s19s20s23;s22s24;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s22;s22;s23;s23;s24;s25;s21;/rC:-6.125,-3.6132,0;-5.317,-3.024,0;-6.0245,-4.6082,0;-.1477,-4.3743,0;-1.1659,-2.9695,0;2.3494,-3.3457,0;-4.3991,-3.4339,0;-5.1066,-5.0181,0;-.9616,-4.9642,0;-1.9798,-3.5594,0;2.9362,-4.1554,0;4.3441,-3.1412,0;-.2539,-3.38,0;2.762,-2.4291,0;-4.2893,-4.433,0;-1.8817,-4.5598,0;3.9315,-4.0579,0;3.7614,-2.3222,0;;1.3131,.9519,0;-.3065,.9519,0;.5557,-2.7931,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;1.3654,-2.2062,0;-2.6914,-5.1466,0;4.5148,-4.8701,0;4.1719,-1.4103,0;-6.5815,-3.4093,0;-5.3694,-2.5268,0;-6.4297,-4.901,0;.3092,-4.5776,0;-1.2168,-2.4721,0;1.852,-3.3966,0;-3.9952,-3.1393,0;-5.0564,-5.5156,0;-.9084,-5.4614,0;-2.4357,-3.3542,0;2.731,-4.6114,0;4.8417,-3.0925,0;-.2944,-.4041,0;1.7888,1.1058,0;.2623,-2.3883,0;.8492,-3.1979,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;.4999,2.0426,0;-.7821,1.1062,0;
Duplicates	DB13434_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13434_s0_p7.sdf