CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04723_p7 (5053)

Formula C₁₀H₁₃N₃O₂S

MW 239.29

InChIKey YHBCRXAIIVZWEW-CABMLHRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 2.3043

PSA 151.99

MR 66.3093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.76424

PM7_Total_Energy_ev -2727.72305

PM7_Electronic_Energy_ev -16639.78427

PM7_Dipole_Debye 25.10899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.439

PM7_LUMO_Energy_ev -2.05

PM7_COSMO_Area_square_ang 259.51

PM7_COSMO_Volue_cubic_ang 278.85

PM7_Electron_Affinity_ev 2.05

PM7_Ionization_Energy_ev 7.439

PM7_Energy_Gap_ev 5.389

PM7_Global_Hardness_ev 2.6945

PM7_Global_Softness_ev 0.37112636852848396

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.673625

PM7_Electrophilicity_ev 4.177079281870477

OPENEYE_Name (2~{R})-2-[3-(diaminomethyleneammonio)phenyl]-3-sulfanyl-propanoate

SMILES c1cc(cc(c1)[NH+]=C(N)N)C(C(=O)[O-])CS

Canonical_SMILES SC[C@H](c1cccc(c1)[NH]=C(N)N)C(=O)O

InChI 1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/f/h13H,11-12H2

InChI_3D 1S/C10H14N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,13,16H,5,11-12H2,(H,14,15)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,7,8,12,13,11,14,15,16/E:(11,12)(14,15)/F:m/E:m/rA:29cCCCCCCCCCCN+NNOO-SHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s9;s6d8;s8;s8;d7;s7;s9;s1;s2;s3;s4;s9;s9;s10;s12;s12;s13;s13;s16;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2471,-.881,0;-.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;0,3.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;3.2456,-1.881,0;4.1138,-.3822,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;-1.7321,2.5104,0;-2.1651,3.2604,0;-1.299,4.7604,0;-.433,4.7604,0;1.6286,-2.5437,0;.433,3.2604,0;

Duplicates DB04723_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.sdf

Formula	C₁₀H₁₃N₃O₂S
MW	239.29
InChIKey	YHBCRXAIIVZWEW-CABMLHRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	2.3043
PSA	151.99
MR	66.3093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.76424
PM7_Total_Energy_ev	-2727.72305
PM7_Electronic_Energy_ev	-16639.78427
PM7_Dipole_Debye	25.10899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.439
PM7_LUMO_Energy_ev	-2.05
PM7_COSMO_Area_square_ang	259.51
PM7_COSMO_Volue_cubic_ang	278.85
PM7_Electron_Affinity_ev	2.05
PM7_Ionization_Energy_ev	7.439
PM7_Energy_Gap_ev	5.389
PM7_Global_Hardness_ev	2.6945
PM7_Global_Softness_ev	0.37112636852848396
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.673625
PM7_Electrophilicity_ev	4.177079281870477
OPENEYE_Name	(2~{R})-2-[3-(diaminomethyleneammonio)phenyl]-3-sulfanyl-propanoate
SMILES	c1cc(cc(c1)[NH+]=C(N)N)C(C(=O)[O-])CS
Canonical_SMILES	SC[C@H](c1cccc(c1)[NH]=C(N)N)C(=O)O
InChI	1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/f/h13H,11-12H2
InChI_3D	1S/C10H14N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,13,16H,5,11-12H2,(H,14,15)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,7,8,12,13,11,14,15,16/E:(11,12)(14,15)/F:m/E:m/rA:29cCCCCCCCCCCN+NNOO-SHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s9;s6d8;s8;s8;d7;s7;s9;s1;s2;s3;s4;s9;s9;s10;s12;s12;s13;s13;s16;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2471,-.881,0;-.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;0,3.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;3.2456,-1.881,0;4.1138,-.3822,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;-1.7321,2.5104,0;-2.1651,3.2604,0;-1.299,4.7604,0;-.433,4.7604,0;1.6286,-2.5437,0;.433,3.2604,0;
Duplicates	DB04723_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04723_p7.sdf