CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199602 (2542585)

Formula C₁₄H₁₄N₄O₄S₂

MW 366.41

InChIKey ZCOSISPBLBDKQD-CLRGVMNRNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 4.0973

PSA 154.9

MR 88.4198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.16622

PM7_Total_Energy_ev -4187.04825

PM7_Electronic_Energy_ev -29036.30094

PM7_Dipole_Debye 8.29231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 343.14

PM7_COSMO_Volue_cubic_ang 380.7

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.5005861492646164

OPENEYE_Name 1-methyl-2-(4-sulfamoylphenyl)benzimidazole-5-sulfonamide

SMILES c1cc(ccc1c2nc3cc(ccc3n2C)S(=O)(=O)N)S(=O)(=O)N

Canonical_SMILES Cn1c(nc2c1ccc(c2)S(=O)(=O)N)c1ccc(cc1)S(=O)(=O)N

InChI 1/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)/f/h15-16H2

InChI_3D 1S/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)

AuxInfo 1/1/N:14,1,2,4,5,6,3,7,8,11,12,9,10,13,17,18,15,16,19,20,21,22,23,24/E:(2,3)(4,5)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:38nCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;;s9d13;s10s13s14;;;;;;;s11s17d19d20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s17;s18;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;8.2962,-.5033,0;-1.7306,-2.0082,0;7.2961,.4966,0;7.2963,-1.5034,0;-1.3665,-.6417,0;-.3641,-2.3723,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.5462,-.0703,0;8.5462,-.9363,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;

Duplicates CHEMBL5199602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.sdf

Formula	C₁₄H₁₄N₄O₄S₂
MW	366.41
InChIKey	ZCOSISPBLBDKQD-CLRGVMNRNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	4.0973
PSA	154.9
MR	88.4198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.16622
PM7_Total_Energy_ev	-4187.04825
PM7_Electronic_Energy_ev	-29036.30094
PM7_Dipole_Debye	8.29231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	343.14
PM7_COSMO_Volue_cubic_ang	380.7
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.5005861492646164
OPENEYE_Name	1-methyl-2-(4-sulfamoylphenyl)benzimidazole-5-sulfonamide
SMILES	c1cc(ccc1c2nc3cc(ccc3n2C)S(=O)(=O)N)S(=O)(=O)N
Canonical_SMILES	Cn1c(nc2c1ccc(c2)S(=O)(=O)N)c1ccc(cc1)S(=O)(=O)N
InChI	1/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)/f/h15-16H2
InChI_3D	1S/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)
AuxInfo	1/1/N:14,1,2,4,5,6,3,7,8,11,12,9,10,13,17,18,15,16,19,20,21,22,23,24/E:(2,3)(4,5)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:38nCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;;s9d13;s10s13s14;;;;;;;s11s17d19d20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s17;s18;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;8.2962,-.5033,0;-1.7306,-2.0082,0;7.2961,.4966,0;7.2963,-1.5034,0;-1.3665,-.6417,0;-.3641,-2.3723,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.5462,-.0703,0;8.5462,-.9363,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
Duplicates	CHEMBL5199602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.sdf