CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08502 (8108)

Formula C₂₀H₂₀Cl₂N₄O₂S

MW 451.37

InChIKey YQXCVAGCMNFUMQ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 6.2034

PSA 108.33

MR 115.09

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.72817

PM7_Total_Energy_ev -4772.37834

PM7_Electronic_Energy_ev -40847.02747

PM7_Dipole_Debye 4.97963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 410.19

PM7_COSMO_Volue_cubic_ang 510.66

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 3.0839856103731815

OPENEYE_Name [5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl carbamate

SMILES c1cnccc1Cn2c(c(nc2COC(=O)N)C(C)C)Sc3cc(cc(c3)Cl)Cl

Canonical_SMILES NC(=O)OCc1nc(c(n1Cc1ccncc1)Sc1cc(Cl)cc(c1)Cl)C(C)C

InChI 1/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)/f/h23H2

InChI_3D 1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

AuxInfo 1/1/N:16,17,1,2,6,7,5,3,4,18,19,20,8,10,11,9,14,12,13,15,28,29,24,21,22,23,25,26,27/E:(1,2)(3,4)(5,6)(8,9)(14,15)(21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;s1d2;d3s4;s3d5;d4s5;;d12;;;;;s8;s14;s12s16s17;s6d7;s12d14;s13s14s18;s15;d15;s15s19;s9s13;s10;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;3.6289,-.7569,0;1.9318,-.3956,0;3.0932,.8934,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6786,-1.0684,0;3.84,.2206,0;2.1353,.5888,0;.5031,-3.5418,0;.8081,-2.5895,0;-.8115,-2.5919,0;-2.9261,-1.0018,0;1.9005,-3.7591,0;.2858,-4.9393,0;0,-1,0;-1.7634,-2.2856,0;1.0932,-4.3492,0;0,2.0104,0;-.4983,-3.5434,0;0,-2,0;-3.878,-.6955,0;-2.1848,-.3305,0;-2.7154,-1.9793,0;2.4718,-2.0468,0;4.7916,.5279,0;1.3924,1.2581,0;-1.3001,.2469,0;1.3001,.2469,0;4.0004,-1.0916,0;1.4567,-.5513,0;3.1987,1.3822,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6054,-3.3554,0;2.1955,-4.1627,0;2.3042,-3.464,0;.5809,-5.3429,0;-.0092,-4.5356,0;-.1179,-5.2343,0;-.5,-1,0;.5,-1,0;-1.9166,-2.7616,0;-1.6103,-1.8097,0;1.3882,-4.7528,0;-3.9834,-.2067,0;-4.2486,-1.0311,0;

Duplicates DB08502

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.sdf

Formula	C₂₀H₂₀Cl₂N₄O₂S
MW	451.37
InChIKey	YQXCVAGCMNFUMQ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	6.2034
PSA	108.33
MR	115.09
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.72817
PM7_Total_Energy_ev	-4772.37834
PM7_Electronic_Energy_ev	-40847.02747
PM7_Dipole_Debye	4.97963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	410.19
PM7_COSMO_Volue_cubic_ang	510.66
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	3.0839856103731815
OPENEYE_Name	[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl carbamate
SMILES	c1cnccc1Cn2c(c(nc2COC(=O)N)C(C)C)Sc3cc(cc(c3)Cl)Cl
Canonical_SMILES	NC(=O)OCc1nc(c(n1Cc1ccncc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
InChI	1/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)/f/h23H2
InChI_3D	1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
AuxInfo	1/1/N:16,17,1,2,6,7,5,3,4,18,19,20,8,10,11,9,14,12,13,15,28,29,24,21,22,23,25,26,27/E:(1,2)(3,4)(5,6)(8,9)(14,15)(21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;s1d2;d3s4;s3d5;d4s5;;d12;;;;;s8;s14;s12s16s17;s6d7;s12d14;s13s14s18;s15;d15;s15s19;s9s13;s10;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;3.6289,-.7569,0;1.9318,-.3956,0;3.0932,.8934,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6786,-1.0684,0;3.84,.2206,0;2.1353,.5888,0;.5031,-3.5418,0;.8081,-2.5895,0;-.8115,-2.5919,0;-2.9261,-1.0018,0;1.9005,-3.7591,0;.2858,-4.9393,0;0,-1,0;-1.7634,-2.2856,0;1.0932,-4.3492,0;0,2.0104,0;-.4983,-3.5434,0;0,-2,0;-3.878,-.6955,0;-2.1848,-.3305,0;-2.7154,-1.9793,0;2.4718,-2.0468,0;4.7916,.5279,0;1.3924,1.2581,0;-1.3001,.2469,0;1.3001,.2469,0;4.0004,-1.0916,0;1.4567,-.5513,0;3.1987,1.3822,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6054,-3.3554,0;2.1955,-4.1627,0;2.3042,-3.464,0;.5809,-5.3429,0;-.0092,-4.5356,0;-.1179,-5.2343,0;-.5,-1,0;.5,-1,0;-1.9166,-2.7616,0;-1.6103,-1.8097,0;1.3882,-4.7528,0;-3.9834,-.2067,0;-4.2486,-1.0311,0;
Duplicates	DB08502
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08502.sdf