CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02197_p7 (2453)

Formula C₁₇H₁₅N₆O₂S

MW 367.4

InChIKey NKORVPQBJCGYEC-ZXHLJWNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 4.2506

PSA 126.55

MR 97.7188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.8922

PM7_Total_Energy_ev -4166.70593

PM7_Electronic_Energy_ev -31768.38948

PM7_Dipole_Debye 17.88882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -4.905

PM7_COSMO_Area_square_ang 354.38

PM7_COSMO_Volue_cubic_ang 401.08

PM7_Electron_Affinity_ev 4.905

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -8.236

PM7_Electronigativity_ev 8.236

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 10.18188171720204

OPENEYE_Name 4-[(4-imidazo[1,2-a]pyridin-1-ium-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2nccc(n2)c3c[nH+]c4n3cccc4)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c2n1cccc2

InChI 1/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)/p+1/fC17H15N6O2S/h20-21H,18H2/q+1

InChI_3D 1S/C17H15N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11,20H,(H2,18,24,25)(H,19,21,22)

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,6,17,7,8,9,10,11,12,13,22,19,18,23,20,21,24,25,26/E:(4,5)(6,7)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCN+NNNNNOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;s12;d14;s15;d16;s7d12;s6d13;d10s13;s11s12s17;;s8s13;;;s9s22d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s22;s22;s23;s18;/rC:6.9159,-3.0987,0;5.6233,-1.9414,0;7.5864,-2.3498,0;6.2938,-1.1925,0;2.3316,-3.0107,0;2.6421,-3.9666,0;3.2858,-.5036,0;5.9378,-2.8907,0;7.2787,-1.3929,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,0,0;4.292,-3.4306,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.6938,.311,0;3.6239,-4.1813,0;3.9815,-2.4747,0;1.736,-1.0071,0;8.6128,.0972,0;5.2708,-3.6358,0;8.6908,-1.3149,0;7.2007,.0192,0;7.9458,-.6479,0;7.0711,-3.574,0;5.1338,-1.8396,0;8.0755,-2.4538,0;6.1365,-.7179,0;1.8426,-2.9061,0;2.3064,-4.3372,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;9.1021,-.0054,0;8.4569,.5723,0;5.4266,-4.1109,0;2.8483,.7865,0;

Duplicates DB02197_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.sdf

Formula	C₁₇H₁₅N₆O₂S
MW	367.4
InChIKey	NKORVPQBJCGYEC-ZXHLJWNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	4.2506
PSA	126.55
MR	97.7188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.8922
PM7_Total_Energy_ev	-4166.70593
PM7_Electronic_Energy_ev	-31768.38948
PM7_Dipole_Debye	17.88882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-4.905
PM7_COSMO_Area_square_ang	354.38
PM7_COSMO_Volue_cubic_ang	401.08
PM7_Electron_Affinity_ev	4.905
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-8.236
PM7_Electronigativity_ev	8.236
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	10.18188171720204
OPENEYE_Name	4-[(4-imidazo[1,2-a]pyridin-1-ium-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2nccc(n2)c3c[nH+]c4n3cccc4)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c2n1cccc2
InChI	1/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)/p+1/fC17H15N6O2S/h20-21H,18H2/q+1
InChI_3D	1S/C17H15N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11,20H,(H2,18,24,25)(H,19,21,22)
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,6,17,7,8,9,10,11,12,13,22,19,18,23,20,21,24,25,26/E:(4,5)(6,7)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCN+NNNNNOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;s12;d14;s15;d16;s7d12;s6d13;d10s13;s11s12s17;;s8s13;;;s9s22d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s22;s22;s23;s18;/rC:6.9159,-3.0987,0;5.6233,-1.9414,0;7.5864,-2.3498,0;6.2938,-1.1925,0;2.3316,-3.0107,0;2.6421,-3.9666,0;3.2858,-.5036,0;5.9378,-2.8907,0;7.2787,-1.3929,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,0,0;4.292,-3.4306,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.6938,.311,0;3.6239,-4.1813,0;3.9815,-2.4747,0;1.736,-1.0071,0;8.6128,.0972,0;5.2708,-3.6358,0;8.6908,-1.3149,0;7.2007,.0192,0;7.9458,-.6479,0;7.0711,-3.574,0;5.1338,-1.8396,0;8.0755,-2.4538,0;6.1365,-.7179,0;1.8426,-2.9061,0;2.3064,-4.3372,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;9.1021,-.0054,0;8.4569,.5723,0;5.4266,-4.1109,0;2.8483,.7865,0;
Duplicates	DB02197_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p7.sdf