CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04002_p7 (4297)

Formula C₁₂H₂₀N₃O₃S₂

MW 318.43

InChIKey XLYYIFIRODREFK-BTLGUSEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.4667

PSA 153.05

MR 81.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.0096

PM7_Total_Energy_ev -3535.62097

PM7_Electronic_Energy_ev -24911.57333

PM7_Dipole_Debye 16.44982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.719

PM7_LUMO_Energy_ev -4.434

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 365.54

PM7_Electron_Affinity_ev 4.434

PM7_Ionization_Energy_ev 12.719

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -8.5765

PM7_Electronigativity_ev 8.5765

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 8.878256155703077

OPENEYE_Name 4-[(4-sulfamoylbenzoyl)amino]butyl-(sulfanylmethyl)ammonium

SMILES c1cc(ccc1C(=O)NCCCC[NH2+]CS)S(=O)(=O)N

Canonical_SMILES SC[NH2+]CCCCNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/p+1/fC12H20N3O3S2/h14-15H,13H2/q+1

InChI_3D 1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/p+1

AuxInfo 1/1/N:9,8,1,2,3,4,11,10,12,5,6,7,13,15,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:40nCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s10;s11s12;d7;;;s12;s6s13d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-5.5,0;.866,-7.5,0;0,4.0104,0;.866,-1.5,0;.866,-6.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-8.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-5.5,0;.366,-5.5,0;1.366,-7.5,0;.366,-7.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;1.366,-6.5,0;1.299,-8.75,0;.366,-6.5,0;

Duplicates DB04002_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.sdf

Formula	C₁₂H₂₀N₃O₃S₂
MW	318.43
InChIKey	XLYYIFIRODREFK-BTLGUSEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.4667
PSA	153.05
MR	81.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.0096
PM7_Total_Energy_ev	-3535.62097
PM7_Electronic_Energy_ev	-24911.57333
PM7_Dipole_Debye	16.44982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.719
PM7_LUMO_Energy_ev	-4.434
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	365.54
PM7_Electron_Affinity_ev	4.434
PM7_Ionization_Energy_ev	12.719
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-8.5765
PM7_Electronigativity_ev	8.5765
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	8.878256155703077
OPENEYE_Name	4-[(4-sulfamoylbenzoyl)amino]butyl-(sulfanylmethyl)ammonium
SMILES	c1cc(ccc1C(=O)NCCCC[NH2+]CS)S(=O)(=O)N
Canonical_SMILES	SC[NH2+]CCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/p+1/fC12H20N3O3S2/h14-15H,13H2/q+1
InChI_3D	1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/p+1
AuxInfo	1/1/N:9,8,1,2,3,4,11,10,12,5,6,7,13,15,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:40nCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s10;s11s12;d7;;;s12;s6s13d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-5.5,0;.866,-7.5,0;0,4.0104,0;.866,-1.5,0;.866,-6.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-8.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-5.5,0;.366,-5.5,0;1.366,-7.5,0;.366,-7.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;1.366,-6.5,0;1.299,-8.75,0;.366,-6.5,0;
Duplicates	DB04002_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p7.sdf