CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180603_m1_p0 (96402)

Formula C₁₄H₂₈N₆O₄S₂

MW 408.53

InChIKey CZUNOAVDFOPJAM-IYIXNDBCNA-N

Entry_Date 2023-11-01

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 -196.96238

PM7_Total_Energy_ev -4751.89507

PM7_Electronic_Energy_ev -41818.90407

PM7_Dipole_Debye 3.72038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 369.31

PM7_COSMO_Volue_cubic_ang 488.34

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.120472898368883

OPENEYE_Name (2~{S})-2-[(2-aminoacetyl)amino]-~{N}-[2-[2-[[(2~{S})-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide

SMILES C(=O)(CN)NC(C(=O)NCCSSCCNC(=O)C(C)NC(=O)CN)C

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

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

InChI_3D 1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/t9-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,17,18,19,20,21,22,23,24,25,26/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;s7;s8;s3s9;s4s10;s1s13;s2s14;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:;-11.0263,3.366,0;-.866,2.2321,0;-8.6603,3.7321,0;.866,1.2321,0;-10.3923,4.7321,0;-.5,-.866,0;-11.5263,2.5,0;-2.5981,2.2321,0;-6.9282,3.7321,0;-3.4641,2.7321,0;-6.0622,3.2321,0;0,1.7321,0;-9.5263,4.2321,0;-1,-1.7321,0;-12.0263,1.634,0;-1.7321,1.7321,0;-7.7942,4.2321,0;-.5,.866,0;-10.0263,3.366,0;1,0,0;-11.5263,4.2321,0;-.866,3.2321,0;-8.6603,2.7321,0;-4.3301,3.2321,0;-5.1962,2.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-10.6423,4.299,0;-10.1423,5.1651,0;-10.8253,4.9821,0;-.933,-.616,0;-.067,-1.116,0;-11.9593,2.75,0;-11.0933,2.25,0;-2.3481,2.6651,0;-2.8481,1.799,0;-7.1782,3.299,0;-6.6782,4.1651,0;-3.7141,2.299,0;-3.2141,3.1651,0;-5.8122,3.6651,0;-6.3122,2.799,0;.25,2.1651,0;-9.2763,4.6651,0;-1.5,-1.7321,0;-.75,-2.1651,0;-12.5263,1.634,0;-11.7763,1.201,0;-1.7321,1.2321,0;-7.7942,4.7321,0;-1,.866,0;-9.7763,2.933,0;

Duplicates ChEBI180603_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.sdf

Formula	C₁₄H₂₈N₆O₄S₂
MW	408.53
InChIKey	CZUNOAVDFOPJAM-IYIXNDBCNA-N
Entry_Date	2023-11-01
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	-196.96238
PM7_Total_Energy_ev	-4751.89507
PM7_Electronic_Energy_ev	-41818.90407
PM7_Dipole_Debye	3.72038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	369.31
PM7_COSMO_Volue_cubic_ang	488.34
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.120472898368883
OPENEYE_Name	(2~{S})-2-[(2-aminoacetyl)amino]-~{N}-[2-[2-[[(2~{S})-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide
SMILES	C(=O)(CN)NC(C(=O)NCCSSCCNC(=O)C(C)NC(=O)CN)C
Canonical_SMILES	NCC(=O)N[C@H](C(=O)NCCSSCCNC(=O)[C@@H](NC(=O)CN)C)C
InChI	1/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/f/h17-20H
InChI_3D	1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/t9-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,17,18,19,20,21,22,23,24,25,26/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;s7;s8;s3s9;s4s10;s1s13;s2s14;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:;-11.0263,3.366,0;-.866,2.2321,0;-8.6603,3.7321,0;.866,1.2321,0;-10.3923,4.7321,0;-.5,-.866,0;-11.5263,2.5,0;-2.5981,2.2321,0;-6.9282,3.7321,0;-3.4641,2.7321,0;-6.0622,3.2321,0;0,1.7321,0;-9.5263,4.2321,0;-1,-1.7321,0;-12.0263,1.634,0;-1.7321,1.7321,0;-7.7942,4.2321,0;-.5,.866,0;-10.0263,3.366,0;1,0,0;-11.5263,4.2321,0;-.866,3.2321,0;-8.6603,2.7321,0;-4.3301,3.2321,0;-5.1962,2.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-10.6423,4.299,0;-10.1423,5.1651,0;-10.8253,4.9821,0;-.933,-.616,0;-.067,-1.116,0;-11.9593,2.75,0;-11.0933,2.25,0;-2.3481,2.6651,0;-2.8481,1.799,0;-7.1782,3.299,0;-6.6782,4.1651,0;-3.7141,2.299,0;-3.2141,3.1651,0;-5.8122,3.6651,0;-6.3122,2.799,0;.25,2.1651,0;-9.2763,4.6651,0;-1.5,-1.7321,0;-.75,-2.1651,0;-12.5263,1.634,0;-11.7763,1.201,0;-1.7321,1.2321,0;-7.7942,4.7321,0;-1,.866,0;-9.7763,2.933,0;
Duplicates	ChEBI180603_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p0.sdf