CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102608_p0 (2753)

Formula C₁₄H₂₈N₆O₄S₂

MW 408.53

InChIKey GPIHNZVMJWZNTC-IYIXNDBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.57

logP 0.4912

PSA 219.04

MR 102.016

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.41144

PM7_Total_Energy_ev -4751.69093

PM7_Electronic_Energy_ev -40192.80287

PM7_Dipole_Debye 1.49359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 393.85

PM7_COSMO_Volue_cubic_ang 486.2

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 3.2473136102076556

OPENEYE_Name (2~{R})-2-amino-~{N}-[2-[2-[2-[[2-[[(2~{S})-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]propanamide

SMILES C(=O)(CNC(=O)C(C)N)NCCSSCCNC(=O)CNC(=O)C(C)N

Canonical_SMILES C[C@H](C(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)[C@@H](N)C)N

InChI 1/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/f/h17-20H

InChI_3D 1S/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/t9-,10+

AuxInfo 1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,19,20,17,18,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s3s5;s4s6;s13;s14;s3s7;s4s8;s1s9;s2s10;d1;d2;d3;d4;s11;s12s25;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-7.5,2.5981,0;-2,-1.7321,0;-10,3.4641,0;-3,-3.4641,0;-12,3.4641,0;-.5,-.866,0;-8.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-2.5,-2.5981,0;-11,3.4641,0;-3.366,-2.0981,0;-11,4.4641,0;-1,-1.7321,0;-9.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;-2.5,-.866,0;-9.5,4.3301,0;-3.5,.866,0;-4,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-12,3.9641,0;-12,2.9641,0;-12.5,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-8.5,3.0981,0;-8.5,2.0981,0;-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;-2.067,-2.8481,0;-11,2.9641,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-10.567,4.7141,0;-11.433,4.7141,0;-.75,-2.1651,0;-9.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;

Duplicates CHEMBL102608_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.sdf

Formula	C₁₄H₂₈N₆O₄S₂
MW	408.53
InChIKey	GPIHNZVMJWZNTC-IYIXNDBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.57
logP	0.4912
PSA	219.04
MR	102.016
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.41144
PM7_Total_Energy_ev	-4751.69093
PM7_Electronic_Energy_ev	-40192.80287
PM7_Dipole_Debye	1.49359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	393.85
PM7_COSMO_Volue_cubic_ang	486.2
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	3.2473136102076556
OPENEYE_Name	(2~{R})-2-amino-~{N}-[2-[2-[2-[[2-[[(2~{S})-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]propanamide
SMILES	C(=O)(CNC(=O)C(C)N)NCCSSCCNC(=O)CNC(=O)C(C)N
Canonical_SMILES	C[C@H](C(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)[C@@H](N)C)N
InChI	1/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/f/h17-20H
InChI_3D	1S/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/t9-,10+
AuxInfo	1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,19,20,17,18,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s3s5;s4s6;s13;s14;s3s7;s4s8;s1s9;s2s10;d1;d2;d3;d4;s11;s12s25;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-7.5,2.5981,0;-2,-1.7321,0;-10,3.4641,0;-3,-3.4641,0;-12,3.4641,0;-.5,-.866,0;-8.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-2.5,-2.5981,0;-11,3.4641,0;-3.366,-2.0981,0;-11,4.4641,0;-1,-1.7321,0;-9.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;-2.5,-.866,0;-9.5,4.3301,0;-3.5,.866,0;-4,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-12,3.9641,0;-12,2.9641,0;-12.5,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-8.5,3.0981,0;-8.5,2.0981,0;-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;-2.067,-2.8481,0;-11,2.9641,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-10.567,4.7141,0;-11.433,4.7141,0;-.75,-2.1651,0;-9.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;
Duplicates	CHEMBL102608_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p0.sdf