CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08659 (8282)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey PPDLAUCFAOODER-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 3.9581

PSA 139.45

MR 85.6257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.57133

PM7_Total_Energy_ev -3837.49906

PM7_Electronic_Energy_ev -27416.26229

PM7_Dipole_Debye 4.39769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 324.75

PM7_COSMO_Volue_cubic_ang 361.83

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.225901029891987

OPENEYE_Name 2-(hydrazinecarbonyl)-3-phenyl-1~{H}-indole-5-sulfonamide

SMILES c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)(=O)N

Canonical_SMILES NNC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)S(=O)(=O)N

InChI 1/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)/f/h19H,17H2

InChI_3D 1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,10,13,9,12,11,14,15,17,18,16,19,20,21,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9s10;s6d9;s7d8;d11;s14;s12s14;;;s15s17;d15;;;s13s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s19;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;5.7857,1.3685,0;-1.7306,-1.0025,0;4.7857,1.3684,0;4.7859,-.3636,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,1.7924,0;6.0357,1.8015,0;6.0358,.9355,0;-1.7299,-1.5025,0;-2.164,-.7531,0;4.5357,1.8014,0;

Duplicates DB08659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	PPDLAUCFAOODER-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	3.9581
PSA	139.45
MR	85.6257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.57133
PM7_Total_Energy_ev	-3837.49906
PM7_Electronic_Energy_ev	-27416.26229
PM7_Dipole_Debye	4.39769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	324.75
PM7_COSMO_Volue_cubic_ang	361.83
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.225901029891987
OPENEYE_Name	2-(hydrazinecarbonyl)-3-phenyl-1~{H}-indole-5-sulfonamide
SMILES	c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)(=O)N
Canonical_SMILES	NNC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)S(=O)(=O)N
InChI	1/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)/f/h19H,17H2
InChI_3D	1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,10,13,9,12,11,14,15,17,18,16,19,20,21,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9s10;s6d9;s7d8;d11;s14;s12s14;;;s15s17;d15;;;s13s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s19;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;5.7857,1.3685,0;-1.7306,-1.0025,0;4.7857,1.3684,0;4.7859,-.3636,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,1.7924,0;6.0357,1.8015,0;6.0358,.9355,0;-1.7299,-1.5025,0;-2.164,-.7531,0;4.5357,1.8014,0;
Duplicates	DB08659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08659.sdf