CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05800_p0 (5568)

Formula C₁₀H₂₂N₄O₂S₂

MW 294.43

InChIKey WELIVEBWRWAGOM-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.4802

PSA 160.84

MR 76.7842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.84281

PM7_Total_Energy_ev -3215.46684

PM7_Electronic_Energy_ev -20510.57397

PM7_Dipole_Debye 0.32151

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 336.24

PM7_COSMO_Volue_cubic_ang 361.31

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.3425194029850744

OPENEYE_Name 3-amino-~{N}-[2-[2-(3-aminopropanoylamino)ethyldisulfanyl]ethyl]propanamide

SMILES C(=O)(CCN)NCCSSCCNC(=O)CCN

Canonical_SMILES NCCC(=O)NCCSSCCNC(=O)CCN

InChI 1/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s7;s8;s5;s6;s1s7;s2s8;d1;d2;s9;s10s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-7.5,2.5981,0;-.5,-.866,0;-8.5,2.5981,0;-1,-1.7321,0;-9.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-1.5,-2.5981,0;-10.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;-3.5,.866,0;-4,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-8.5,3.0981,0;-8.5,2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-9.5,3.0981,0;-9.5,2.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-1.25,-3.0311,0;-2,-2.5981,0;-10.75,3.0311,0;-10.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;

Duplicates DB05800_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.sdf

Formula	C₁₀H₂₂N₄O₂S₂
MW	294.43
InChIKey	WELIVEBWRWAGOM-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.4802
PSA	160.84
MR	76.7842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.84281
PM7_Total_Energy_ev	-3215.46684
PM7_Electronic_Energy_ev	-20510.57397
PM7_Dipole_Debye	0.32151
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	336.24
PM7_COSMO_Volue_cubic_ang	361.31
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.3425194029850744
OPENEYE_Name	3-amino-~{N}-[2-[2-(3-aminopropanoylamino)ethyldisulfanyl]ethyl]propanamide
SMILES	C(=O)(CCN)NCCSSCCNC(=O)CCN
Canonical_SMILES	NCCC(=O)NCCSSCCNC(=O)CCN
InChI	1/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s7;s8;s5;s6;s1s7;s2s8;d1;d2;s9;s10s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-7.5,2.5981,0;-.5,-.866,0;-8.5,2.5981,0;-1,-1.7321,0;-9.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-1.5,-2.5981,0;-10.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;-3.5,.866,0;-4,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-8.5,3.0981,0;-8.5,2.0981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-9.5,3.0981,0;-9.5,2.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-1.25,-3.0311,0;-2,-2.5981,0;-10.75,3.0311,0;-10.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;
Duplicates	DB05800_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p0.sdf