CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00664 (726)

Formula C₁₁H₁₂N₄O₃S

MW 280.3

InChIKey KXRZBTAEDBELFD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

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 0.42

logP 2.6032

PSA 115.58

MR 70.0421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.31816

PM7_Total_Energy_ev -3319.17728

PM7_Electronic_Energy_ev -22416.85131

PM7_Dipole_Debye 9.24335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 261.04

PM7_COSMO_Volue_cubic_ang 308.8

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 3.0474738189219193

OPENEYE_Name 4-amino-~{N}-(3-methoxypyrazin-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2c(nccn2)OC

Canonical_SMILES COc1nccnc1NS(=O)(=O)c1ccc(cc1)N

InChI 1/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H

InChI_3D 1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s5d9;s6d10;s7;s9;;;s10s11;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:4.1118,-4.3912,0;2.3768,-4.3888,0;4.1132,-3.386,0;2.3782,-3.3836,0;;0,1.0051,0;3.2436,-4.8875,0;3.2464,-2.8771,0;1.7348,0,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;3.2422,-5.8875,0;3.2491,-.8771,0;4.2477,-1.8785,0;2.2478,-1.8757,0;2.6023,1.5026,0;3.2477,-1.8771,0;4.5441,-4.6424,0;1.9438,-4.6388,0;4.5473,-3.1379,0;1.9448,-3.1343,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;3.6749,-6.1381,0;2.8088,-6.1369,0;3.6825,-.6277,0;

Duplicates DB00664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.sdf

Formula	C₁₁H₁₂N₄O₃S
MW	280.3
InChIKey	KXRZBTAEDBELFD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
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	0.42
logP	2.6032
PSA	115.58
MR	70.0421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.31816
PM7_Total_Energy_ev	-3319.17728
PM7_Electronic_Energy_ev	-22416.85131
PM7_Dipole_Debye	9.24335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	261.04
PM7_COSMO_Volue_cubic_ang	308.8
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	3.0474738189219193
OPENEYE_Name	4-amino-~{N}-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2c(nccn2)OC
Canonical_SMILES	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N
InChI	1/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H
InChI_3D	1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s5d9;s6d10;s7;s9;;;s10s11;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:4.1118,-4.3912,0;2.3768,-4.3888,0;4.1132,-3.386,0;2.3782,-3.3836,0;;0,1.0051,0;3.2436,-4.8875,0;3.2464,-2.8771,0;1.7348,0,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;3.2422,-5.8875,0;3.2491,-.8771,0;4.2477,-1.8785,0;2.2478,-1.8757,0;2.6023,1.5026,0;3.2477,-1.8771,0;4.5441,-4.6424,0;1.9438,-4.6388,0;4.5473,-3.1379,0;1.9448,-3.1343,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;3.6749,-6.1381,0;2.8088,-6.1369,0;3.6825,-.6277,0;
Duplicates	DB00664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00664.sdf