CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101183_m2 (1263)

Formula C₁₆H₁₉IN₃O₃S

MW 460.31

InChIKey DISBUQNMFWJHSK-HNBSVXKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.6441

PSA 101.52

MR 102.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.97287

PM7_Total_Energy_ev -4060.12829

PM7_Electronic_Energy_ev -29956.50771

PM7_Dipole_Debye 22.27355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.389

PM7_LUMO_Energy_ev -4.922

PM7_COSMO_Area_square_ang 377.41

PM7_COSMO_Volue_cubic_ang 427.02

PM7_Electron_Affinity_ev 4.922

PM7_Ionization_Energy_ev 11.389

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -8.1555

PM7_Electronigativity_ev 8.1555

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 10.284858551105613

OPENEYE_Name ~{N}-(2-iodo-4-sulfamoyl-phenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide

SMILES c1cc(cc(c1NC(=O)C[n+]2c(cc(cc2C)C)C)I)S(=O)(=O)N

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1I)S(=O)(=O)N

InChI 1/C16H18IN3O3S/c1-10-6-11(2)20(12(3)7-10)9-16(21)19-15-5-4-13(8-14(15)17)24(18,22)23/h4-8H,9H2,1-3H3,(H2-,18,19,21,22,23)/p+1/fC16H19IN3O3S/h19H,18H2/q+1

InChI_3D 1S/C16H18IN3O3S/c1-10-6-11(2)20(12(3)7-10)9-16(21)19-15-5-4-13(8-14(15)17)24(18,22)23/h4-8H,9H2,1-3H3,(H2-,18,19,21,22,23)/p+1

AuxInfo 1/6/N:13,14,15,2,1,3,4,5,16,6,10,11,8,9,7,12,24,18,19,17,20,21,22,23/E:(2,3)(6,7)(11,12)(22,23)/F:m/E:m/CRV:20+1,21-1,24.6/rA:43nCCCCCCCCCCCCCCCCN+NNOOOSIHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;s6;s10;s11;s12;d10s11s16;;s7s12;d12;;;s8s18d21d22;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;

Duplicates CHEMBL101183_m2;CHEMBL1179814

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.sdf

Formula	C₁₆H₁₉IN₃O₃S
MW	460.31
InChIKey	DISBUQNMFWJHSK-HNBSVXKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.6441
PSA	101.52
MR	102.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.97287
PM7_Total_Energy_ev	-4060.12829
PM7_Electronic_Energy_ev	-29956.50771
PM7_Dipole_Debye	22.27355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.389
PM7_LUMO_Energy_ev	-4.922
PM7_COSMO_Area_square_ang	377.41
PM7_COSMO_Volue_cubic_ang	427.02
PM7_Electron_Affinity_ev	4.922
PM7_Ionization_Energy_ev	11.389
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-8.1555
PM7_Electronigativity_ev	8.1555
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	10.284858551105613
OPENEYE_Name	~{N}-(2-iodo-4-sulfamoyl-phenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1cc(cc(c1NC(=O)C[n+]2c(cc(cc2C)C)C)I)S(=O)(=O)N
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1I)S(=O)(=O)N
InChI	1/C16H18IN3O3S/c1-10-6-11(2)20(12(3)7-10)9-16(21)19-15-5-4-13(8-14(15)17)24(18,22)23/h4-8H,9H2,1-3H3,(H2-,18,19,21,22,23)/p+1/fC16H19IN3O3S/h19H,18H2/q+1
InChI_3D	1S/C16H18IN3O3S/c1-10-6-11(2)20(12(3)7-10)9-16(21)19-15-5-4-13(8-14(15)17)24(18,22)23/h4-8H,9H2,1-3H3,(H2-,18,19,21,22,23)/p+1
AuxInfo	1/6/N:13,14,15,2,1,3,4,5,16,6,10,11,8,9,7,12,24,18,19,17,20,21,22,23/E:(2,3)(6,7)(11,12)(22,23)/F:m/E:m/CRV:20+1,21-1,24.6/rA:43nCCCCCCCCCCCCCCCCN+NNOOOSIHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;s6;s10;s11;s12;d10s11s16;;s7s12;d12;;;s8s18d21d22;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;
Duplicates	CHEMBL101183_m2;CHEMBL1179814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101183_m2.sdf