CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02197_p0 (2452)

Formula C₁₇H₁₄N₆O₂S

MW 366.4

InChIKey NKORVPQBJCGYEC-RCPSYSLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 4.0364

PSA 123.65

MR 96.7561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.30075

PM7_Total_Energy_ev -4159.74835

PM7_Electronic_Energy_ev -31325.7126

PM7_Dipole_Debye 2.5991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 353.2

PM7_COSMO_Volue_cubic_ang 398.59

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.3402705385097056

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

SMILES c1cc(ccc1Nc2nccc(n2)c3cnc4n3cccc4)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2

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)/f/h21H,18H2

InChI_3D 1S/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)

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:40nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHH/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;/rC:6.9161,3.0968,0;5.6233,1.9396,0;7.5865,2.3478,0;6.2938,1.1906,0;2.3317,3.0092,0;2.6423,3.9651,0;3.2858,.5022,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.6241,4.1796,0;3.9816,2.473,0;1.736,1.0058,0;8.6127,-.0993,0;5.2709,3.634,0;8.6908,1.3128,0;7.2006,-.0211,0;7.9457,.6458,0;7.0713,3.5721,0;5.1338,1.8378,0;8.0756,2.4518,0;6.1365,.716,0;1.8428,2.9045,0;2.3067,4.3357,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;9.102,.0032,0;8.4568,-.5744,0;5.4268,4.109,0;

Duplicates DB02197_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.sdf

Formula	C₁₇H₁₄N₆O₂S
MW	366.4
InChIKey	NKORVPQBJCGYEC-RCPSYSLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	4.0364
PSA	123.65
MR	96.7561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.30075
PM7_Total_Energy_ev	-4159.74835
PM7_Electronic_Energy_ev	-31325.7126
PM7_Dipole_Debye	2.5991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	353.2
PM7_COSMO_Volue_cubic_ang	398.59
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.3402705385097056
OPENEYE_Name	4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2nccc(n2)c3cnc4n3cccc4)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2
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)/f/h21H,18H2
InChI_3D	1S/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)
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:40nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHH/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;/rC:6.9161,3.0968,0;5.6233,1.9396,0;7.5865,2.3478,0;6.2938,1.1906,0;2.3317,3.0092,0;2.6423,3.9651,0;3.2858,.5022,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.6241,4.1796,0;3.9816,2.473,0;1.736,1.0058,0;8.6127,-.0993,0;5.2709,3.634,0;8.6908,1.3128,0;7.2006,-.0211,0;7.9457,.6458,0;7.0713,3.5721,0;5.1338,1.8378,0;8.0756,2.4518,0;6.1365,.716,0;1.8428,2.9045,0;2.3067,4.3357,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;9.102,.0032,0;8.4568,-.5744,0;5.4268,4.109,0;
Duplicates	DB02197_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02197_p0.sdf