CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03307 (3585)

Formula C₁₀H₁₁N₅O₂S

MW 265.29

InChIKey FVFVVRPJERUECT-LMJMLDNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 2.8851

PSA 132.37

MR 66.9745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.92483

PM7_Total_Energy_ev -3074.70095

PM7_Electronic_Energy_ev -18616.93479

PM7_Dipole_Debye 5.02274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 270.02

PM7_COSMO_Volue_cubic_ang 281.81

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.0063006283228613

OPENEYE_Name 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2cc(ncn2)N)S(=O)(=O)N

Canonical_SMILES Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)/f/h15H,11-12H2

InChI_3D 1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:29nCCCCCCCCCCNNNNNOOSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s9;;s7s10;;;s8s14d16d17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;/rC:2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.6011,-3.5002,0;;1.7348,1.0051,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;5.2065,-4.0028,0;.8674,-1.4976,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;2.1685,1.2538,0;-.8689,2.0026,0;-1.2998,1.2513,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;

Duplicates DB03307

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.sdf

Formula	C₁₀H₁₁N₅O₂S
MW	265.29
InChIKey	FVFVVRPJERUECT-LMJMLDNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	2.8851
PSA	132.37
MR	66.9745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.92483
PM7_Total_Energy_ev	-3074.70095
PM7_Electronic_Energy_ev	-18616.93479
PM7_Dipole_Debye	5.02274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	270.02
PM7_COSMO_Volue_cubic_ang	281.81
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.0063006283228613
OPENEYE_Name	4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2cc(ncn2)N)S(=O)(=O)N
Canonical_SMILES	Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)/f/h15H,11-12H2
InChI_3D	1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:29nCCCCCCCCCCNNNNNOOSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s9;;s7s10;;;s8s14d16d17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;/rC:2.598,-1.4951,0;1.7305,-2.9976,0;3.4686,-1.9977,0;2.6011,-3.5002,0;;1.7348,1.0051,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;5.2065,-4.0028,0;.8674,-1.4976,0;4.8405,-2.6368,0;3.8405,-4.3688,0;4.3405,-3.5028,0;2.5973,-.9951,0;1.2971,-3.247,0;3.9008,-1.7464,0;2.5996,-4.0002,0;-.4327,-.2506,0;2.1685,1.2538,0;-.8689,2.0026,0;-1.2998,1.2513,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;
Duplicates	DB03307
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03307.sdf