CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34962_p0 (11388)

Formula C₁₂H₁₉N₃O₇S

MW 349.36

InChIKey VKLQBAQSSOPXGF-WIJUVUCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 16

Unbranched_Chain 5

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 -6.14

logP -0.7217

PSA 201.19

MR 79.8434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.06532

PM7_Total_Energy_ev -4534.07194

PM7_Electronic_Energy_ev -30795.21888

PM7_Dipole_Debye 4.69576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 359.88

PM7_COSMO_Volue_cubic_ang 402.92

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.2095512857639292

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

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

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

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)/f/h14-15,18,21H

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)/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:9,7,1,6,8,10,12,11,2,4,3,5,13,14,15,16,17,21,19,18,22,20,23/rA:42cCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s21;s22;/rC:;-2.866,-1.9641,0;-2.5,-4.3301,0;-3,-6.9282,0;-6.3301,.0359,0;-.5,-.866,0;-3.7321,-1.4641,0;-2.5,-6.0622,0;-4.5981,-.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-5.4641,-.4641,0;-5.9641,-1.3301,0;-2,-5.1962,0;-2.866,-2.9641,0;1,0,0;-2,-1.4641,0;-3.5,-4.3301,0;-4,-6.9282,0;-7.1962,-.4641,0;-2.5,-7.7942,0;-6.3301,1.0359,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.4821,-1.0311,0;-3.9821,-1.8971,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.3481,-.5311,0;-4.8481,-1.3971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-5.2141,-.0311,0;-6.4641,-1.3301,0;-5.7141,-1.7631,0;-1.5,-5.1962,0;-3.299,-3.2141,0;-2.75,-8.2272,0;-6.7631,1.2859,0;

Duplicates ChEBI34962_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.sdf

Formula	C₁₂H₁₉N₃O₇S
MW	349.36
InChIKey	VKLQBAQSSOPXGF-WIJUVUCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	16
Unbranched_Chain	5
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	-6.14
logP	-0.7217
PSA	201.19
MR	79.8434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.06532
PM7_Total_Energy_ev	-4534.07194
PM7_Electronic_Energy_ev	-30795.21888
PM7_Dipole_Debye	4.69576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	359.88
PM7_COSMO_Volue_cubic_ang	402.92
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.2095512857639292
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-(2-oxoethylsulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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)/f/h14-15,18,21H
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)/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:9,7,1,6,8,10,12,11,2,4,3,5,13,14,15,16,17,21,19,18,22,20,23/rA:42cCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/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;s21;s22;/rC:;-2.866,-1.9641,0;-2.5,-4.3301,0;-3,-6.9282,0;-6.3301,.0359,0;-.5,-.866,0;-3.7321,-1.4641,0;-2.5,-6.0622,0;-4.5981,-.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-5.4641,-.4641,0;-5.9641,-1.3301,0;-2,-5.1962,0;-2.866,-2.9641,0;1,0,0;-2,-1.4641,0;-3.5,-4.3301,0;-4,-6.9282,0;-7.1962,-.4641,0;-2.5,-7.7942,0;-6.3301,1.0359,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3.4821,-1.0311,0;-3.9821,-1.8971,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.3481,-.5311,0;-4.8481,-1.3971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-5.2141,-.0311,0;-6.4641,-1.3301,0;-5.7141,-1.7631,0;-1.5,-5.1962,0;-3.299,-3.2141,0;-2.75,-8.2272,0;-6.7631,1.2859,0;
Duplicates	ChEBI34962_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34962_p0.sdf