CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08134 (7689)

Formula C₁₀H₉ClN₄O₂S

MW 284.72

InChIKey RSNSGNZRUMHXAY-RWJRRMEYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 3.3751

PSA 106.35

MR 67.5801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.19128

PM7_Total_Energy_ev -3127.79044

PM7_Electronic_Energy_ev -18581.25067

PM7_Dipole_Debye 3.95603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 275.92

PM7_COSMO_Volue_cubic_ang 293.12

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.5539482627441035

OPENEYE_Name 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2cncc(n2)Cl)S(=O)(=O)N

Canonical_SMILES Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)/f/h14H,12H2

InChI_3D 1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,9,18,13,11,14,12,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:27nCCCCCCCCCCNNNNOOSClHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s5d6;s9d10;;s7s9;;;s8s13d15d16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;/rC:-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,0,0;-.8704,2.5026,0;-.8762,4.513,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8791,5.5101,0;.1209,5.5159,0;-.8791,5.513,0;2.6023,1.5026,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.3157,6.7617,0;-.4497,6.7642,0;-1.2998,1.2513,0;

Duplicates DB08134

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.sdf

Formula	C₁₀H₉ClN₄O₂S
MW	284.72
InChIKey	RSNSGNZRUMHXAY-RWJRRMEYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	3.3751
PSA	106.35
MR	67.5801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.19128
PM7_Total_Energy_ev	-3127.79044
PM7_Electronic_Energy_ev	-18581.25067
PM7_Dipole_Debye	3.95603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	275.92
PM7_COSMO_Volue_cubic_ang	293.12
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.5539482627441035
OPENEYE_Name	4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2cncc(n2)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)/f/h14H,12H2
InChI_3D	1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,9,18,13,11,14,12,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:27nCCCCCCCCCCNNNNOOSClHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s5d6;s9d10;;s7s9;;;s8s13d15d16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;/rC:-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,0,0;-.8704,2.5026,0;-.8762,4.513,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8791,5.5101,0;.1209,5.5159,0;-.8791,5.513,0;2.6023,1.5026,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.3157,6.7617,0;-.4497,6.7642,0;-1.2998,1.2513,0;
Duplicates	DB08134
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08134.sdf