CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07162 (6550)

Formula C₁₇H₂₀N₄O₂S

MW 344.43

InChIKey KFJCXIOVAGJCKB-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.9418

PSA 109.25

MR 96.2888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.24622

PM7_Total_Energy_ev -3869.13856

PM7_Electronic_Energy_ev -28920.89744

PM7_Dipole_Debye 4.62682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 354.62

PM7_COSMO_Volue_cubic_ang 395.99

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 2.6409649638940893

OPENEYE_Name 4-(3-amino-1~{H}-indazol-5-yl)-~{N}-~{tert}-butyl-benzenesulfonamide

SMILES c1cc2c(cc1c3ccc(cc3)S(=O)(=O)NC(C)(C)C)c(n[nH]2)N

Canonical_SMILES Nc1n[nH]c2c1cc(cc2)c1ccc(cc1)S(=O)(=O)NC(C)(C)C

InChI 1/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)/f/h19H,18H2

InChI_3D 1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)

AuxInfo 1/1/N:14,15,16,2,3,1,5,6,4,7,9,10,12,8,11,13,17,20,19,18,21,22,23,24/E:(1,2,3)(4,5)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;;s14s15s16;d13;s11s18;s13;s17;;;s12s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s20;s21;/rC:0,1.0058,0;-1.7306,.0001,0;-.861,-1.5012,0;.868,1.5137,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;.868,-.4979,0;1.736,-.0013,0;-.8653,-.5012,0;;1.736,1.0058,0;-2.605,-1.5089,0;2.6938,-.3126,0;-4.3328,-4.5113,0;-3.3342,-3.5099,0;-5.3342,-3.5127,0;-4.3342,-3.5113,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-4.3356,-2.5113,0;-3.9715,-1.1447,0;-2.9691,-2.8754,0;-3.4703,-2.0101,0;-.4337,1.2545,0;-1.7306,.5001,0;-.4273,-1.75,0;.868,2.0137,0;-3.0331,-.253,0;-1.7287,-2.5051,0;.8677,-.9979,0;-4.8328,-4.512,0;-3.8328,-4.5106,0;-4.3321,-5.0113,0;-3.3335,-4.0099,0;-3.3349,-3.0099,0;-2.8342,-3.5092,0;-5.3349,-3.0127,0;-5.3335,-4.0127,0;-5.8342,-3.5134,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-4.769,-2.2619,0;

Duplicates DB07162

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.sdf

Formula	C₁₇H₂₀N₄O₂S
MW	344.43
InChIKey	KFJCXIOVAGJCKB-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.9418
PSA	109.25
MR	96.2888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.24622
PM7_Total_Energy_ev	-3869.13856
PM7_Electronic_Energy_ev	-28920.89744
PM7_Dipole_Debye	4.62682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	354.62
PM7_COSMO_Volue_cubic_ang	395.99
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	2.6409649638940893
OPENEYE_Name	4-(3-amino-1~{H}-indazol-5-yl)-~{N}-~{tert}-butyl-benzenesulfonamide
SMILES	c1cc2c(cc1c3ccc(cc3)S(=O)(=O)NC(C)(C)C)c(n[nH]2)N
Canonical_SMILES	Nc1n[nH]c2c1cc(cc2)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
InChI	1/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)/f/h19H,18H2
InChI_3D	1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
AuxInfo	1/1/N:14,15,16,2,3,1,5,6,4,7,9,10,12,8,11,13,17,20,19,18,21,22,23,24/E:(1,2,3)(4,5)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;;s14s15s16;d13;s11s18;s13;s17;;;s12s21d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s20;s21;/rC:0,1.0058,0;-1.7306,.0001,0;-.861,-1.5012,0;.868,1.5137,0;-2.6004,-.5037,0;-1.7308,-2.0051,0;.868,-.4979,0;1.736,-.0013,0;-.8653,-.5012,0;;1.736,1.0058,0;-2.605,-1.5089,0;2.6938,-.3126,0;-4.3328,-4.5113,0;-3.3342,-3.5099,0;-5.3342,-3.5127,0;-4.3342,-3.5113,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-4.3356,-2.5113,0;-3.9715,-1.1447,0;-2.9691,-2.8754,0;-3.4703,-2.0101,0;-.4337,1.2545,0;-1.7306,.5001,0;-.4273,-1.75,0;.868,2.0137,0;-3.0331,-.253,0;-1.7287,-2.5051,0;.8677,-.9979,0;-4.8328,-4.512,0;-3.8328,-4.5106,0;-4.3321,-5.0113,0;-3.3335,-4.0099,0;-3.3349,-3.0099,0;-2.8342,-3.5092,0;-5.3349,-3.0127,0;-5.3335,-4.0127,0;-5.8342,-3.5134,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-4.769,-2.2619,0;
Duplicates	DB07162
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07162.sdf