CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11462 (9211)

Formula C₁₂H₁₄N₄O₃S

MW 294.33

InChIKey FFJIWWBSBCOKLS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.9933

PSA 115.58

MR 74.8491

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.68445

PM7_Total_Energy_ev -3468.9938

PM7_Electronic_Energy_ev -23109.51144

PM7_Dipole_Debye 6.08132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 299.96

PM7_COSMO_Volue_cubic_ang 323.29

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.1645302754677753

OPENEYE_Name 4-amino-~{N}-(6-ethoxypyridazin-3-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)OCC

Canonical_SMILES CCOc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)/f/h16H

InChI_3D 1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,15,13,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;s11;d9;d10s13;s7;s9;;;s10s12;s8s16d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;2.5974,-2.5012,0;2.5988,-1.5012,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;2.6001,-.5012,0;-.8704,2.5026,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;3.0987,-1.5019,0;2.0988,-1.5005,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;

Duplicates DB11462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.sdf

Formula	C₁₂H₁₄N₄O₃S
MW	294.33
InChIKey	FFJIWWBSBCOKLS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.9933
PSA	115.58
MR	74.8491
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.68445
PM7_Total_Energy_ev	-3468.9938
PM7_Electronic_Energy_ev	-23109.51144
PM7_Dipole_Debye	6.08132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	299.96
PM7_COSMO_Volue_cubic_ang	323.29
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.1645302754677753
OPENEYE_Name	4-amino-~{N}-(6-ethoxypyridazin-3-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)OCC
Canonical_SMILES	CCOc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)/f/h16H
InChI_3D	1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,15,13,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;s11;d9;d10s13;s7;s9;;;s10s12;s8s16d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;2.5974,-2.5012,0;2.5988,-1.5012,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;2.6001,-.5012,0;-.8704,2.5026,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;3.0987,-1.5019,0;2.0988,-1.5005,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;
Duplicates	DB11462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11462.sdf