CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16225_p0 (5477)

Formula C₁₁H₁₇N₃O₇S

MW 335.33

InChIKey FHXAGOICBFGEBF-UGQMSLHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.9

logP -0.1283

PSA 201.19

MR 75.4254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.64825

PM7_Total_Energy_ev -4384.2268

PM7_Electronic_Energy_ev -28726.6077

PM7_Dipole_Debye 4.91057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 341.59

PM7_COSMO_Volue_cubic_ang 380.65

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.9080326386496727

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

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

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

InChI 1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H

InChI_3D 1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

AuxInfo 1/1/N:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,20,18,17,21,19,22/rA:39cCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s6;;s3s9;s5s8;s11;s3s7;s2s10;d1;d2;d3;d4;d5;s4;s5;s1s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s20;s21;/rC:;-1.634,-2.366,0;-3.5,-.866,0;-6,0,0;-2.634,-5.366,0;-1.634,-3.366,0;-5,0,0;-1.634,-4.366,0;-1.5,-.866,0;-2.5,-.866,0;-1.634,-5.366,0;-1.634,-6.366,0;-4,0,0;-2.5,-1.866,0;1,0,0;-.7679,-1.866,0;-4,-1.7321,0;-6.5,-.866,0;-3.134,-6.2321,0;-6.5,.866,0;-3.134,-4.5,0;-.5,-.866,0;-.25,.433,0;-2.134,-3.366,0;-1.134,-3.366,0;-5,-.5,0;-5,.5,0;-2.134,-4.366,0;-1.134,-4.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-1.134,-5.366,0;-2.067,-6.616,0;-1.201,-6.616,0;-3.75,.433,0;-2.933,-2.116,0;-7,.866,0;-3.634,-4.5,0;

Duplicates ChEBI16225_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.sdf

Formula	C₁₁H₁₇N₃O₇S
MW	335.33
InChIKey	FHXAGOICBFGEBF-UGQMSLHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.9
logP	-0.1283
PSA	201.19
MR	75.4254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.64825
PM7_Total_Energy_ev	-4384.2268
PM7_Electronic_Energy_ev	-28726.6077
PM7_Dipole_Debye	4.91057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	341.59
PM7_COSMO_Volue_cubic_ang	380.65
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.9080326386496727
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(formylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H
InChI_3D	1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
AuxInfo	1/1/N:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,20,18,17,21,19,22/rA:39cCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s6;;s3s9;s5s8;s11;s3s7;s2s10;d1;d2;d3;d4;d5;s4;s5;s1s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s20;s21;/rC:;-1.634,-2.366,0;-3.5,-.866,0;-6,0,0;-2.634,-5.366,0;-1.634,-3.366,0;-5,0,0;-1.634,-4.366,0;-1.5,-.866,0;-2.5,-.866,0;-1.634,-5.366,0;-1.634,-6.366,0;-4,0,0;-2.5,-1.866,0;1,0,0;-.7679,-1.866,0;-4,-1.7321,0;-6.5,-.866,0;-3.134,-6.2321,0;-6.5,.866,0;-3.134,-4.5,0;-.5,-.866,0;-.25,.433,0;-2.134,-3.366,0;-1.134,-3.366,0;-5,-.5,0;-5,.5,0;-2.134,-4.366,0;-1.134,-4.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-1.134,-5.366,0;-2.067,-6.616,0;-1.201,-6.616,0;-3.75,.433,0;-2.933,-2.116,0;-7,.866,0;-3.634,-4.5,0;
Duplicates	ChEBI16225_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p0.sdf