CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04700_p0 (5023)

Formula C₁₀H₁₇N₃O₈S

MW 339.32

InChIKey DMAPAHUEYHXRFI-NZULOQPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -8.16

logP -0.5664

PSA 215.33

MR 72.2877

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.03313

PM7_Total_Energy_ev -4556.92009

PM7_Electronic_Energy_ev -30671.14683

PM7_Dipole_Debye 3.15973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.158

PM7_COSMO_Area_square_ang 331.63

PM7_COSMO_Volue_cubic_ang 374.15

PM7_Electron_Affinity_ev -0.158

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 2.2523420465164574

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

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

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

InChI 1/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/f/h12-13,15,18,20H

InChI_3D 1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,19,15,17,20,18,21,22/E:(15,16)(18,19)(20,21)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,19,16,15,20,17,21,18,22/rA:39cCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;s3;s4;;s8d18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s19;s20;s21;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-1.7321,3.7321,0;3.5,4.3301,0;.2321,-2.5981,0;-2.5981,2.2321,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-3.0311,2.4821,0;

Duplicates DB04700_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.sdf

Formula	C₁₀H₁₇N₃O₈S
MW	339.32
InChIKey	DMAPAHUEYHXRFI-NZULOQPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-8.16
logP	-0.5664
PSA	215.33
MR	72.2877
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.03313
PM7_Total_Energy_ev	-4556.92009
PM7_Electronic_Energy_ev	-30671.14683
PM7_Dipole_Debye	3.15973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.158
PM7_COSMO_Area_square_ang	331.63
PM7_COSMO_Volue_cubic_ang	374.15
PM7_Electron_Affinity_ev	-0.158
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	2.2523420465164574
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[(~{S})-hydroxysulfinyl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CS(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)C[S@@](=O)O)CC[C@@H](C(=O)O)N
InChI	1/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/f/h12-13,15,18,20H
InChI_3D	1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,19,15,17,20,18,21,22/E:(15,16)(18,19)(20,21)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,19,16,15,20,17,21,18,22/rA:39cCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;s3;s4;;s8d18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s19;s20;s21;/rC:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-1.7321,3.7321,0;3.5,4.3301,0;.2321,-2.5981,0;-2.5981,2.2321,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-3.0311,2.4821,0;
Duplicates	DB04700_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p0.sdf