CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08457 (8062)

Formula C₂₀H₂₀INO₃S

MW 481.35

InChIKey YZLKVEDFWLGNQP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.7234

PSA 80.53

MR 115.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.12777

PM7_Total_Energy_ev -4197.85961

PM7_Electronic_Energy_ev -34613.38767

PM7_Dipole_Debye 6.84961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 377.31

PM7_COSMO_Volue_cubic_ang 475.66

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.6180846209244466

OPENEYE_Name 4-(3,5-dimethylphenoxy)-5-(2-furylmethylsulfanylmethyl)-3-iodo-6-methyl-1~{H}-pyridin-2-one

SMILES c1cc(oc1)CSCc2c(c(c(=O)[nH]c2C)I)Oc3cc(cc(c3)C)C

Canonical_SMILES Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I

InChI 1/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:16,17,18,1,2,6,3,4,5,19,20,7,8,14,10,9,11,13,12,15,26,21,22,23,24,25/E:(1,2)(8,9)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOSIHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d4s5;d2;;s11;d12;d11;s13;s7;s8;s14;s10;s11;s14s15;d15;s6s10;s9s12;s19s20;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-5.412,-2.7147,0;-4.433,-2.5037,0;3.2566,-2.8802,0;2.389,-1.3776,0;1.5215,-2.8801,0;-5.9121,-1.8488,0;3.2595,-1.8802,0;2.392,-3.3827,0;1.5155,-1.875,0;-4.3287,-1.5075,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1263,-1.3814,0;2.3935,-4.3827,0;-1.735,2.0001,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-5.2474,-1.1012,0;0,-1,0;-2.5981,-.505,0;1.7328,-.0038,0;-5.6146,-3.1718,0;-4.0608,-2.8376,0;3.6896,-3.1302,0;2.3905,-.8776,0;1.0892,-3.1314,0;-6.4096,-1.7982,0;4.3756,-1.8148,0;3.8769,-.9481,0;4.5596,-1.1321,0;2.8935,-4.382,0;1.8935,-4.3835,0;2.3942,-4.8827,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;

Duplicates DB08457

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.sdf

Formula	C₂₀H₂₀INO₃S
MW	481.35
InChIKey	YZLKVEDFWLGNQP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.7234
PSA	80.53
MR	115.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.12777
PM7_Total_Energy_ev	-4197.85961
PM7_Electronic_Energy_ev	-34613.38767
PM7_Dipole_Debye	6.84961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	377.31
PM7_COSMO_Volue_cubic_ang	475.66
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.6180846209244466
OPENEYE_Name	4-(3,5-dimethylphenoxy)-5-(2-furylmethylsulfanylmethyl)-3-iodo-6-methyl-1~{H}-pyridin-2-one
SMILES	c1cc(oc1)CSCc2c(c(c(=O)[nH]c2C)I)Oc3cc(cc(c3)C)C
Canonical_SMILES	Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I
InChI	1/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:16,17,18,1,2,6,3,4,5,19,20,7,8,14,10,9,11,13,12,15,26,21,22,23,24,25/E:(1,2)(8,9)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOSIHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d4s5;d2;;s11;d12;d11;s13;s7;s8;s14;s10;s11;s14s15;d15;s6s10;s9s12;s19s20;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-5.412,-2.7147,0;-4.433,-2.5037,0;3.2566,-2.8802,0;2.389,-1.3776,0;1.5215,-2.8801,0;-5.9121,-1.8488,0;3.2595,-1.8802,0;2.392,-3.3827,0;1.5155,-1.875,0;-4.3287,-1.5075,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1263,-1.3814,0;2.3935,-4.3827,0;-1.735,2.0001,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-5.2474,-1.1012,0;0,-1,0;-2.5981,-.505,0;1.7328,-.0038,0;-5.6146,-3.1718,0;-4.0608,-2.8376,0;3.6896,-3.1302,0;2.3905,-.8776,0;1.0892,-3.1314,0;-6.4096,-1.7982,0;4.3756,-1.8148,0;3.8769,-.9481,0;4.5596,-1.1321,0;2.8935,-4.382,0;1.8935,-4.3835,0;2.3942,-4.8827,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;
Duplicates	DB08457
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08457.sdf