CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08484 (8091)

Formula C₉H₁₃N₃O₃S₂

MW 275.34

InChIKey LHVDNDIAMJOEKH-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 2.6303

PSA 148.47

MR 67.6758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.45374

PM7_Total_Energy_ev -3079.51628

PM7_Electronic_Energy_ev -19294.60918

PM7_Dipole_Debye 6.93567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 271.54

PM7_COSMO_Volue_cubic_ang 299.78

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.7380943396226414

OPENEYE_Name 1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea

SMILES c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS

Canonical_SMILES SCCNC(=O)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:17.6/rA:30nCCCCCCCCCNNNOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;s7s8;s7;d7;;;s9;s6s12d14d15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;0,-1,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;-3.4641,7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;.433,-1.25,0;-.433,-1.25,0;-.433,5.7604,0;.433,4.2604,0;-3.8971,6.7604,0;

Duplicates DB08484

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.sdf

Formula	C₉H₁₃N₃O₃S₂
MW	275.34
InChIKey	LHVDNDIAMJOEKH-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	2.6303
PSA	148.47
MR	67.6758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.45374
PM7_Total_Energy_ev	-3079.51628
PM7_Electronic_Energy_ev	-19294.60918
PM7_Dipole_Debye	6.93567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	271.54
PM7_COSMO_Volue_cubic_ang	299.78
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.7380943396226414
OPENEYE_Name	1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea
SMILES	c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS
Canonical_SMILES	SCCNC(=O)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:17.6/rA:30nCCCCCCCCCNNNOOOSSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s5;s7s8;s7;d7;;;s9;s6s12d14d15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;0,-1,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;-3.4641,7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;.433,-1.25,0;-.433,-1.25,0;-.433,5.7604,0;.433,4.2604,0;-3.8971,6.7604,0;
Duplicates	DB08484
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08484.sdf