CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197980 (2540883)

Formula C₁₆H₁₇N₃O₆S₂

MW 411.45

InChIKey BDZGMZBJXCQHHE-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.2916

PSA 158.5

MR 98.8074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.66019

PM7_Total_Energy_ev -4878.43332

PM7_Electronic_Energy_ev -36031.06352

PM7_Dipole_Debye 9.05259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 391.49

PM7_COSMO_Volue_cubic_ang 440.47

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.5782279755143254

OPENEYE_Name methyl ~{N}-[2-[[4-(dimethylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N(C)C

Canonical_SMILES COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C

InChI 1/C16H17N3O6S2/c1-19(2)27(23,24)11-6-4-10(5-7-11)13(20)17-15-12(8-9-26-15)14(21)18-16(22)25-3/h4-9H,1-3H3,(H,17,20)(H,18,21,22)/f/h17-18H

InChI_3D 1S/C16H17N3O6S2/c1-19(2)27(23,24)11-6-4-10(5-7-11)13(20)17-15-12(8-9-26-15)14(21)18-16(22)25-3/h4-9H,1-3H3,(H,17,20)(H,18,21,22)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,9,8,11,12,10,13,17,18,19,20,21,22,23,24,25,26,27/E:(1,2)(4,5)(6,7)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;;s10s11;s12s13;s14s15;d11;d12;d13;;;s13s16;s6s10;s9s19d23d24;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;7.4507,4.7568,0;7.9836,3.1088,0;1.9462,-4.2553,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.2414,3.779,0;1.7319,2.9075,0;2.583,-.7064,0;2.7619,-2.4292,0;5.9822,4.4228,0;6.5976,2.5198,0;1.3594,-3.4456,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;6.9618,4.8615,0;7.9396,4.6522,0;7.5553,5.2457,0;8.3187,3.4799,0;7.6485,2.7377,0;8.3547,2.7737,0;1.5414,-4.5487,0;2.3511,-3.9619,0;2.2397,-4.6601,0;2.6359,.9244,0;.6831,-1.7744,0;

Duplicates CHEMBL5197980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.sdf

Formula	C₁₆H₁₇N₃O₆S₂
MW	411.45
InChIKey	BDZGMZBJXCQHHE-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.2916
PSA	158.5
MR	98.8074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.66019
PM7_Total_Energy_ev	-4878.43332
PM7_Electronic_Energy_ev	-36031.06352
PM7_Dipole_Debye	9.05259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	391.49
PM7_COSMO_Volue_cubic_ang	440.47
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.5782279755143254
OPENEYE_Name	methyl ~{N}-[2-[[4-(dimethylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N(C)C
Canonical_SMILES	COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
InChI	1/C16H17N3O6S2/c1-19(2)27(23,24)11-6-4-10(5-7-11)13(20)17-15-12(8-9-26-15)14(21)18-16(22)25-3/h4-9H,1-3H3,(H,17,20)(H,18,21,22)/f/h17-18H
InChI_3D	1S/C16H17N3O6S2/c1-19(2)27(23,24)11-6-4-10(5-7-11)13(20)17-15-12(8-9-26-15)14(21)18-16(22)25-3/h4-9H,1-3H3,(H,17,20)(H,18,21,22)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,9,8,11,12,10,13,17,18,19,20,21,22,23,24,25,26,27/E:(1,2)(4,5)(6,7)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;;s10s11;s12s13;s14s15;d11;d12;d13;;;s13s16;s6s10;s9s19d23d24;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;7.4507,4.7568,0;7.9836,3.1088,0;1.9462,-4.2553,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.2414,3.779,0;1.7319,2.9075,0;2.583,-.7064,0;2.7619,-2.4292,0;5.9822,4.4228,0;6.5976,2.5198,0;1.3594,-3.4456,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;6.9618,4.8615,0;7.9396,4.6522,0;7.5553,5.2457,0;8.3187,3.4799,0;7.6485,2.7377,0;8.3547,2.7737,0;1.5414,-4.5487,0;2.3511,-3.9619,0;2.2397,-4.6601,0;2.6359,.9244,0;.6831,-1.7744,0;
Duplicates	CHEMBL5197980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197980.sdf