CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35896_p0 (11670)

Formula C₁₂H₂₁N₃O₇S

MW 351.37

InChIKey UUZCUSQQEJSIHR-WIJUVUCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.64

logP -0.9283

PSA 204.35

MR 80.8052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.01117

PM7_Total_Energy_ev -4561.65662

PM7_Electronic_Energy_ev -33567.48683

PM7_Dipole_Debye 4.60406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 327

PM7_COSMO_Volue_cubic_ang 399.74

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.0521499768598868

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

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

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

InChI 1/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/f/h14-15,18,21H

InChI_3D 1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

AuxInfo 1/1/N:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,18,20,17,19,21,23/E:(18,19)(21,22)/F:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,20,18,17,21,19,23/rA:44cCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s8;;s2s10;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8;s9s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;s22;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-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;-2.5981,5.2321,0;.2321,-2.5981,0;4.3301,-.768,0;1.7321,.7321,0;-.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;3.2141,-.701,0;3.7141,.1651,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-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;4.3301,-1.268,0;

Duplicates ChEBI35896_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.sdf

Formula	C₁₂H₂₁N₃O₇S
MW	351.37
InChIKey	UUZCUSQQEJSIHR-WIJUVUCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.64
logP	-0.9283
PSA	204.35
MR	80.8052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.01117
PM7_Total_Energy_ev	-4561.65662
PM7_Electronic_Energy_ev	-33567.48683
PM7_Dipole_Debye	4.60406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	327
PM7_COSMO_Volue_cubic_ang	399.74
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.0521499768598868
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(2-hydroxyethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCO
Canonical_SMILES	OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/f/h14-15,18,21H
InChI_3D	1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
AuxInfo	1/1/N:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,18,20,17,19,21,23/E:(18,19)(21,22)/F:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,20,18,17,21,19,23/rA:44cCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s8;;s2s10;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8;s9s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;s22;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-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;-2.5981,5.2321,0;.2321,-2.5981,0;4.3301,-.768,0;1.7321,.7321,0;-.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;3.2141,-.701,0;3.7141,.1651,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-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;4.3301,-1.268,0;
Duplicates	ChEBI35896_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p0.sdf