CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04700_p7 (5024)

Formula C₁₀H₁₅N₃O₈S

MW 337.3

InChIKey DMAPAHUEYHXRFI-RRHYCBQZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -7.4

logP -1.9835

PSA 216.95

MR 73.5454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.9776

PM7_Total_Energy_ev -4531.68077

PM7_Electronic_Energy_ev -30932.38374

PM7_Dipole_Debye 3.12106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.978

PM7_LUMO_Energy_ev 5.815

PM7_COSMO_Area_square_ang 307.13

PM7_COSMO_Volue_cubic_ang 353.53

PM7_Electron_Affinity_ev -5.815

PM7_Ionization_Energy_ev 0.978

PM7_Energy_Gap_ev 6.793

PM7_Global_Hardness_ev 3.3965

PM7_Global_Softness_ev 0.2944207272191962

PM7_Chemical_Potential_ev 2.4185

PM7_Electronigativity_ev -2.4185

PM7_Back_Donation_Energy_ev -0.849125

PM7_Electrophilicity_ev 0.8610543574267628

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

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

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)/p-2/fC10H15N3O8S/h11-13H/q-2

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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCN+NNOOOOOO-O-O-SHHHHHHHHHHHHHHH/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;s11;/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;.2321,-2.5981,0;-2.5981,2.2321,0;3.5,4.3301,0;-.634,-4.0981,0;-1.7321,3.7321,0;-1.7321,2.7321,0;-.933,-.616,0;-.067,-1.116,0;1.567,3.7141,0;2.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.75,2.1651,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates DB04700_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.sdf

Formula	C₁₀H₁₅N₃O₈S
MW	337.3
InChIKey	DMAPAHUEYHXRFI-RRHYCBQZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-7.4
logP	-1.9835
PSA	216.95
MR	73.5454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.9776
PM7_Total_Energy_ev	-4531.68077
PM7_Electronic_Energy_ev	-30932.38374
PM7_Dipole_Debye	3.12106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.978
PM7_LUMO_Energy_ev	5.815
PM7_COSMO_Area_square_ang	307.13
PM7_COSMO_Volue_cubic_ang	353.53
PM7_Electron_Affinity_ev	-5.815
PM7_Ionization_Energy_ev	0.978
PM7_Energy_Gap_ev	6.793
PM7_Global_Hardness_ev	3.3965
PM7_Global_Softness_ev	0.2944207272191962
PM7_Chemical_Potential_ev	2.4185
PM7_Electronigativity_ev	-2.4185
PM7_Back_Donation_Energy_ev	-0.849125
PM7_Electrophilicity_ev	0.8610543574267628
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(oxidosulfinylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-2/fC10H15N3O8S/h11-13H/q-2
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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCN+NNOOOOOO-O-O-SHHHHHHHHHHHHHHH/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;s11;/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;.2321,-2.5981,0;-2.5981,2.2321,0;3.5,4.3301,0;-.634,-4.0981,0;-1.7321,3.7321,0;-1.7321,2.7321,0;-.933,-.616,0;-.067,-1.116,0;1.567,3.7141,0;2.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.75,2.1651,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	DB04700_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04700_p7.sdf