CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34962_p7 (11389)

Formula C₁₂H₁₈N₃O₇S

MW 348.35

InChIKey VKLQBAQSSOPXGF-IIBDVEKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -2.1388

PSA 202.81

MR 81.1011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.07579

PM7_Total_Energy_ev -4521.98184

PM7_Electronic_Energy_ev -30497.39564

PM7_Dipole_Debye 21.53431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.616

PM7_LUMO_Energy_ev 1.906

PM7_COSMO_Area_square_ang 347.97

PM7_COSMO_Volue_cubic_ang 394.15

PM7_Electron_Affinity_ev -1.906

PM7_Ionization_Energy_ev 5.616

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -1.855

PM7_Electronigativity_ev 1.855

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 0.45746144642382347

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-(2-oxoethylsulfanylmethyl)ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/fC12H18N3O7S/h13-15H/q-1

InChI_3D 1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:9,7,1,6,8,10,12,11,2,4,3,5,13,14,15,16,17,19,21,18,20,22,23/E:(18,19)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s7;;s3s10;s5s9;s12;s3s8;s2s11;d1;d2;d3;d4;d5;s4;s5;s6s10;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-2.866,-1.9641,0;-1.134,-3.9641,0;.5981,-5.9641,0;-5.9641,-1.3301,0;-.5,-.866,0;-3.7321,-1.4641,0;-.2679,-5.4641,0;-4.5981,-.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-5.4641,-.4641,0;-6.3301,.0359,0;-1.134,-4.9641,0;-2.866,-2.9641,0;1,0,0;-2,-1.4641,0;-.2679,-3.4641,0;1.4641,-5.4641,0;-5.4641,-2.1962,0;.5981,-6.9641,0;-6.9641,-1.3301,0;-1,-1.7321,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.4821,-1.0311,0;-3.9821,-1.8971,0;-.0179,-5.0311,0;-.5179,-5.8971,0;-4.3481,-.5311,0;-4.8481,-1.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.25,-3.8971,0;-5.2141,-.0311,0;-6.0801,.4689,0;-6.5801,-.3971,0;-1.567,-5.2141,0;-3.299,-3.2141,0;-6.7631,.2859,0;

Duplicates ChEBI34962_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.sdf

Formula	C₁₂H₁₈N₃O₇S
MW	348.35
InChIKey	VKLQBAQSSOPXGF-IIBDVEKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-2.1388
PSA	202.81
MR	81.1011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.07579
PM7_Total_Energy_ev	-4521.98184
PM7_Electronic_Energy_ev	-30497.39564
PM7_Dipole_Debye	21.53431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.616
PM7_LUMO_Energy_ev	1.906
PM7_COSMO_Area_square_ang	347.97
PM7_COSMO_Volue_cubic_ang	394.15
PM7_Electron_Affinity_ev	-1.906
PM7_Ionization_Energy_ev	5.616
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-1.855
PM7_Electronigativity_ev	1.855
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	0.45746144642382347
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-2-oxo-1-(2-oxoethylsulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/fC12H18N3O7S/h13-15H/q-1
InChI_3D	1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:9,7,1,6,8,10,12,11,2,4,3,5,13,14,15,16,17,19,21,18,20,22,23/E:(18,19)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s7;;s3s10;s5s9;s12;s3s8;s2s11;d1;d2;d3;d4;d5;s4;s5;s6s10;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-2.866,-1.9641,0;-1.134,-3.9641,0;.5981,-5.9641,0;-5.9641,-1.3301,0;-.5,-.866,0;-3.7321,-1.4641,0;-.2679,-5.4641,0;-4.5981,-.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-5.4641,-.4641,0;-6.3301,.0359,0;-1.134,-4.9641,0;-2.866,-2.9641,0;1,0,0;-2,-1.4641,0;-.2679,-3.4641,0;1.4641,-5.4641,0;-5.4641,-2.1962,0;.5981,-6.9641,0;-6.9641,-1.3301,0;-1,-1.7321,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-3.4821,-1.0311,0;-3.9821,-1.8971,0;-.0179,-5.0311,0;-.5179,-5.8971,0;-4.3481,-.5311,0;-4.8481,-1.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.25,-3.8971,0;-5.2141,-.0311,0;-6.0801,.4689,0;-6.5801,-.3971,0;-1.567,-5.2141,0;-3.299,-3.2141,0;-6.7631,.2859,0;
Duplicates	ChEBI34962_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p7.sdf