CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04489_p7 (4799)

Formula C₇H₁₂N₃O₄S

MW 234.25

InChIKey VKVCLXDFOQQABP-BYWLXDMMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.5357

PSA 175.79

MR 56.9601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.5818

PM7_Total_Energy_ev -2940.04627

PM7_Electronic_Energy_ev -17768.07381

PM7_Dipole_Debye 14.21075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.68

PM7_LUMO_Energy_ev 2.228

PM7_COSMO_Area_square_ang 218.01

PM7_COSMO_Volue_cubic_ang 252.82

PM7_Electron_Affinity_ev -2.228

PM7_Ionization_Energy_ev 4.68

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -1.226

PM7_Electronigativity_ev 1.226

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 0.2175848291835553

OPENEYE_Name (2~{S})-2-[2-(diaminomethyleneammonio)ethylsulfanyl]butanedioate

SMILES C(=O)(CC(C(=O)[O-])SCC[NH+]=C(N)N)[O-]

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)SCC[NH]=C(N)N

InChI 1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1/fC7H12N3O4S/h10H,8-9H2/q-1

InChI_3D 1S/C7H14N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,2,3,9,10,8,11,13,12,14,15/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:27cCCCCCCCN+NNOOO-O-SHHHHHHHHHHHH/rB:;;s1;;s5;s2s4;d3s5;s3;s3;d1;d2;s1;s2;s6s7;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s8;/rC:;-1.5,-2.5981,0;-4.4641,1.2679,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1,-1.7321,0;-4.4641,.2679,0;-5.3301,1.7679,0;-3.5981,1.7679,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-5.7631,1.5179,0;-5.3301,2.2679,0;-3.5981,2.2679,0;-3.1651,1.5179,0;-4.8971,.0179,0;

Duplicates DB04489_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.sdf

Formula	C₇H₁₂N₃O₄S
MW	234.25
InChIKey	VKVCLXDFOQQABP-BYWLXDMMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.5357
PSA	175.79
MR	56.9601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.5818
PM7_Total_Energy_ev	-2940.04627
PM7_Electronic_Energy_ev	-17768.07381
PM7_Dipole_Debye	14.21075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.68
PM7_LUMO_Energy_ev	2.228
PM7_COSMO_Area_square_ang	218.01
PM7_COSMO_Volue_cubic_ang	252.82
PM7_Electron_Affinity_ev	-2.228
PM7_Ionization_Energy_ev	4.68
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-1.226
PM7_Electronigativity_ev	1.226
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	0.2175848291835553
OPENEYE_Name	(2~{S})-2-[2-(diaminomethyleneammonio)ethylsulfanyl]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])SCC[NH+]=C(N)N)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)SCC[NH]=C(N)N
InChI	1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1/fC7H12N3O4S/h10H,8-9H2/q-1
InChI_3D	1S/C7H14N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,2,3,9,10,8,11,13,12,14,15/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:27cCCCCCCCN+NNOOO-O-SHHHHHHHHHHHH/rB:;;s1;;s5;s2s4;d3s5;s3;s3;d1;d2;s1;s2;s6s7;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s8;/rC:;-1.5,-2.5981,0;-4.4641,1.2679,0;-.5,-.866,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1,-1.7321,0;-4.4641,.2679,0;-5.3301,1.7679,0;-3.5981,1.7679,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-3.8481,-.6651,0;-3.3481,.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-5.7631,1.5179,0;-5.3301,2.2679,0;-3.5981,2.2679,0;-3.1651,1.5179,0;-4.8971,.0179,0;
Duplicates	DB04489_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04489_p7.sdf