CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08943_s0_p7 (8560)

Formula C₁₈H₁₅Cl₄N₂O

MW 417.14

InChIKey MPIPASJGOJYODL-FBIVPUDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

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 6.02

logP 6.669

PSA 29.95

MR 104.165

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.03041

PM7_Total_Energy_ev -4141.62517

PM7_Electronic_Energy_ev -32189.64471

PM7_Dipole_Debye 14.6034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.355

PM7_LUMO_Energy_ev -4.348

PM7_COSMO_Area_square_ang 366.6

PM7_COSMO_Volue_cubic_ang 448.13

PM7_Electron_Affinity_ev 4.348

PM7_Ionization_Energy_ev 12.355

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -8.3515

PM7_Electronigativity_ev 8.3515

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 8.710822061945798

OPENEYE_Name 1-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazol-3-ium

SMILES c1cc(c(c(c1)Cl)COC(c2ccc(cc2Cl)Cl)Cn3cc[nH+]c3)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@H](Cn1c[nH]cc1)OCc1c(Cl)cccc1Cl

InChI 1/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/fC18H15Cl4N2O/h23H/q+1

InChI_3D 1S/C18H15Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18,23H,9-10H2/t18-/m0/s1

AuxInfo 1/1/N:1,3,4,5,2,15,13,6,17,16,14,9,7,8,10,11,12,18,22,23,24,25,19,20,21/E:(2,3)(15,16)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCN+NOClClClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s5d6;s3d8;d4s8;s6d7;;;d13;s8;;s7s17;d14s15;s13s14s17;s16s18;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s19;s15;/rC:-1.8722,-4.5639,0;2.3494,-3.3457,0;-.9568,-4.9664,0;-1.9791,-3.5644,0;2.9362,-4.1554,0;4.3441,-3.1412,0;2.762,-2.4291,0;-.2539,-3.38,0;3.9315,-4.0579,0;-.1471,-4.3795,0;-1.1705,-2.9674,0;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;4.5148,-4.8701,0;.7666,-4.7859,0;-1.2768,-1.973,0;4.1719,-1.4103,0;-2.2758,-4.8591,0;1.852,-3.3966,0;-.9036,-5.4635,0;-2.4368,-3.3632,0;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 DB08943_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.sdf

Formula	C₁₈H₁₅Cl₄N₂O
MW	417.14
InChIKey	MPIPASJGOJYODL-FBIVPUDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
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	6.02
logP	6.669
PSA	29.95
MR	104.165
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.03041
PM7_Total_Energy_ev	-4141.62517
PM7_Electronic_Energy_ev	-32189.64471
PM7_Dipole_Debye	14.6034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.355
PM7_LUMO_Energy_ev	-4.348
PM7_COSMO_Area_square_ang	366.6
PM7_COSMO_Volue_cubic_ang	448.13
PM7_Electron_Affinity_ev	4.348
PM7_Ionization_Energy_ev	12.355
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-8.3515
PM7_Electronigativity_ev	8.3515
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	8.710822061945798
OPENEYE_Name	1-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazol-3-ium
SMILES	c1cc(c(c(c1)Cl)COC(c2ccc(cc2Cl)Cl)Cn3cc[nH+]c3)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@H](Cn1c[nH]cc1)OCc1c(Cl)cccc1Cl
InChI	1/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/fC18H15Cl4N2O/h23H/q+1
InChI_3D	1S/C18H15Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18,23H,9-10H2/t18-/m0/s1
AuxInfo	1/1/N:1,3,4,5,2,15,13,6,17,16,14,9,7,8,10,11,12,18,22,23,24,25,19,20,21/E:(2,3)(15,16)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCN+NOClClClClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;s5d6;s3d8;d4s8;s6d7;;;d13;s8;;s7s17;d14s15;s13s14s17;s16s18;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s19;s15;/rC:-1.8722,-4.5639,0;2.3494,-3.3457,0;-.9568,-4.9664,0;-1.9791,-3.5644,0;2.9362,-4.1554,0;4.3441,-3.1412,0;2.762,-2.4291,0;-.2539,-3.38,0;3.9315,-4.0579,0;-.1471,-4.3795,0;-1.1705,-2.9674,0;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;4.5148,-4.8701,0;.7666,-4.7859,0;-1.2768,-1.973,0;4.1719,-1.4103,0;-2.2758,-4.8591,0;1.852,-3.3966,0;-.9036,-5.4635,0;-2.4368,-3.3632,0;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	DB08943_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08943_s0_p7.sdf