CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15694_p0 (5088)

Formula C₁₃H₂₁N₃O₈S

MW 379.38

InChIKey VDYDCVUWILIYQF-ZQVBEVQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.27

logP -1.0132

PSA 221.42

MR 85.8122

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.97035

PM7_Total_Energy_ev -4979.86814

PM7_Electronic_Energy_ev -35695.44779

PM7_Dipole_Debye 5.72222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 375.23

PM7_COSMO_Volue_cubic_ang 433.74

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 3.100080335383544

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(2~{R})-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(=O)C(C)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSC(=O)[C@H](O)C)CC[C@@H](C(=O)O)N

InChI 1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/f/h15-16,19,22H

InChI_3D 1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,19,22,18,20,23,21,25/E:(19,20)(22,23)/F:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,22,19,18,23,20,21,25/rA:46cCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6;s12;s2s8;s1s11;d1;d2;d3;d4;d5;s3;s4;s13;s5s10;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s22;s23;s24;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;2.5981,3.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,2.232,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.5981,2.232,0;1.7321,.7321,0;3.0981,3.232,0;2.0981,3.232,0;2.5981,3.732,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;2.0981,2.232,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.8481,1.799,0;

Duplicates ChEBI15694_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.sdf

Formula	C₁₃H₂₁N₃O₈S
MW	379.38
InChIKey	VDYDCVUWILIYQF-ZQVBEVQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.27
logP	-1.0132
PSA	221.42
MR	85.8122
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.97035
PM7_Total_Energy_ev	-4979.86814
PM7_Electronic_Energy_ev	-35695.44779
PM7_Dipole_Debye	5.72222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	375.23
PM7_COSMO_Volue_cubic_ang	433.74
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	3.100080335383544
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(2~{R})-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(=O)C(C)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSC(=O)[C@H](O)C)CC[C@@H](C(=O)O)N
InChI	1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/f/h15-16,19,22H
InChI_3D	1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,19,22,18,20,23,21,25/E:(19,20)(22,23)/F:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,22,19,18,23,20,21,25/rA:46cCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6;s12;s2s8;s1s11;d1;d2;d3;d4;d5;s3;s4;s13;s5s10;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s22;s23;s24;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;2.5981,3.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,2.232,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.5981,2.232,0;1.7321,.7321,0;3.0981,3.232,0;2.0981,3.232,0;2.5981,3.732,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;2.0981,2.232,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;3.8481,1.799,0;
Duplicates	ChEBI15694_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p0.sdf