CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00927_s0_p7 (1085)

Formula C₈H₁₆N₇O₂S₃

MW 338.44

InChIKey XUFQPHANEAPEMJ-SHFGYSDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 3.3282

PSA 249.24

MR 82.7423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.07229

PM7_Total_Energy_ev -3616.68564

PM7_Electronic_Energy_ev -25771.66628

PM7_Dipole_Debye 6.43146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.493

PM7_LUMO_Energy_ev -4.366

PM7_COSMO_Area_square_ang 305.49

PM7_COSMO_Volue_cubic_ang 354.49

PM7_Electron_Affinity_ev 4.366

PM7_Ionization_Energy_ev 11.493

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 8.822361477480005

OPENEYE_Name [4-[[(3~{Z})-3-amino-3-sulfamoylimino-propyl]sulfanylmethyl]thiazol-2-yl]-(diaminomethylene)ammonium

SMILES c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N

Canonical_SMILES NC(=[NH]c1scc(n1)CSCC/C(=N/S(=O)(=O)N)/N)N

InChI 1/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/p+1/fC8H16N7O2S3/h14H,9-12H2/q+1

InChI_3D 1S/C8H16N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4,14H,1-3,10-11H2,(H2,9,15)(H2,12,16,17)

AuxInfo 1/1/N:7,8,6,1,2,4,5,3,12,13,14,15,9,10,11,16,17,19,18,20/E:(10,11)(16,17)/F:m/E:m/CRV:20.6/rA:36nCCCCCCCCNN+NNNNNOOSSSHHHHHHHHHHHHHHHH/rB:d1;;;;s2;s4;s7;s2d3;s3d5;w4;s4;s5;s5;;;;s1s3;s6s8;s11s15d16d17;s1;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s15;s10;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;1.7315,2.9076,0;3.4252,2.5453,0;-5.1164,-5.5518,0;-3.7193,-5.3324,0;-5.3358,-4.1547,0;.5007,1.5426,0;-1.1777,-1.6165,0;-4.5275,-4.7436,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.0416,-5.0082,0;-2.8332,-5.3594,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;-4.9136,-6.0088,0;-5.6136,-5.4989,0;2.6357,.9246,0;

Duplicates DB00927_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.sdf

Formula	C₈H₁₆N₇O₂S₃
MW	338.44
InChIKey	XUFQPHANEAPEMJ-SHFGYSDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	3.3282
PSA	249.24
MR	82.7423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.07229
PM7_Total_Energy_ev	-3616.68564
PM7_Electronic_Energy_ev	-25771.66628
PM7_Dipole_Debye	6.43146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.493
PM7_LUMO_Energy_ev	-4.366
PM7_COSMO_Area_square_ang	305.49
PM7_COSMO_Volue_cubic_ang	354.49
PM7_Electron_Affinity_ev	4.366
PM7_Ionization_Energy_ev	11.493
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	8.822361477480005
OPENEYE_Name	[4-[[(3~{Z})-3-amino-3-sulfamoylimino-propyl]sulfanylmethyl]thiazol-2-yl]-(diaminomethylene)ammonium
SMILES	c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N
Canonical_SMILES	NC(=[NH]c1scc(n1)CSCC/C(=N/S(=O)(=O)N)/N)N
InChI	1/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/p+1/fC8H16N7O2S3/h14H,9-12H2/q+1
InChI_3D	1S/C8H16N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4,14H,1-3,10-11H2,(H2,9,15)(H2,12,16,17)
AuxInfo	1/1/N:7,8,6,1,2,4,5,3,12,13,14,15,9,10,11,16,17,19,18,20/E:(10,11)(16,17)/F:m/E:m/CRV:20.6/rA:36nCCCCCCCCNN+NNNNNOOSSSHHHHHHHHHHHHHHHH/rB:d1;;;;s2;s4;s7;s2d3;s3d5;w4;s4;s5;s5;;;;s1s3;s6s8;s11s15d16d17;s1;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s14;s14;s15;s15;s10;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;1.7315,2.9076,0;3.4252,2.5453,0;-5.1164,-5.5518,0;-3.7193,-5.3324,0;-5.3358,-4.1547,0;.5007,1.5426,0;-1.1777,-1.6165,0;-4.5275,-4.7436,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.0416,-5.0082,0;-2.8332,-5.3594,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;-4.9136,-6.0088,0;-5.6136,-5.4989,0;2.6357,.9246,0;
Duplicates	DB00927_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00927_s0_p7.sdf