CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03670_p7 (3957)

Formula C₁₀H₉N₂O₅S

MW 269.25

InChIKey ZIBMATWHOAGNTR-XYUPXUSVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.7311

PSA 148.55

MR 67.6672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.16264

PM7_Total_Energy_ev -3375.32028

PM7_Electronic_Energy_ev -19937.63785

PM7_Dipole_Debye 34.75804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.958

PM7_LUMO_Energy_ev 1.118

PM7_COSMO_Area_square_ang 257.38

PM7_COSMO_Volue_cubic_ang 276.57

PM7_Electron_Affinity_ev -1.118

PM7_Ionization_Energy_ev 4.958

PM7_Energy_Gap_ev 6.076

PM7_Global_Hardness_ev 3.038

PM7_Global_Softness_ev 0.32916392363396973

PM7_Chemical_Potential_ev -1.92

PM7_Electronigativity_ev 1.92

PM7_Back_Donation_Energy_ev -0.7595

PM7_Electrophilicity_ev 0.606714944042133

OPENEYE_Name 2-[(carboxylatoformyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

SMILES c1(c2c(sc1NC(=O)C(=O)[O-])C[NH2+]CC2)C(=O)[O-]

Canonical_SMILES O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2

InChI 1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC10H9N2O5S/h11-12H/q-1

InChI_3D 1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/p+1

AuxInfo 1/1/N:8,10,9,2,3,1,6,4,5,7,11,12,14,13,16,15,17,18/E:(14,15)(16,17)/F:m/E:m/rA:27nCCCCCCCCCCN+NOOOO-O-SHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s9s10;s4s6;d5;d6;d7;s5;s7;s3s4;s8;s8;s9;s9;s10;s10;s11;s12;s11;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;6.2858,.5025,0;3.9809,-1.4715,0;6.2857,2.2345,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;4.5358,.0694,0;-.1729,1.475,0;

Duplicates DB03670_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.sdf

Formula	C₁₀H₉N₂O₅S
MW	269.25
InChIKey	ZIBMATWHOAGNTR-XYUPXUSVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.7311
PSA	148.55
MR	67.6672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.16264
PM7_Total_Energy_ev	-3375.32028
PM7_Electronic_Energy_ev	-19937.63785
PM7_Dipole_Debye	34.75804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.958
PM7_LUMO_Energy_ev	1.118
PM7_COSMO_Area_square_ang	257.38
PM7_COSMO_Volue_cubic_ang	276.57
PM7_Electron_Affinity_ev	-1.118
PM7_Ionization_Energy_ev	4.958
PM7_Energy_Gap_ev	6.076
PM7_Global_Hardness_ev	3.038
PM7_Global_Softness_ev	0.32916392363396973
PM7_Chemical_Potential_ev	-1.92
PM7_Electronigativity_ev	1.92
PM7_Back_Donation_Energy_ev	-0.7595
PM7_Electrophilicity_ev	0.606714944042133
OPENEYE_Name	2-[(carboxylatoformyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILES	c1(c2c(sc1NC(=O)C(=O)[O-])C[NH2+]CC2)C(=O)[O-]
Canonical_SMILES	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CC[NH2+]C2
InChI	1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC10H9N2O5S/h11-12H/q-1
InChI_3D	1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/p+1
AuxInfo	1/1/N:8,10,9,2,3,1,6,4,5,7,11,12,14,13,16,15,17,18/E:(14,15)(16,17)/F:m/E:m/rA:27nCCCCCCCCCCN+NOOOO-O-SHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s9s10;s4s6;d5;d6;d7;s5;s7;s3s4;s8;s8;s9;s9;s10;s10;s11;s12;s11;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;6.2858,.5025,0;3.9809,-1.4715,0;6.2857,2.2345,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;4.5358,.0694,0;-.1729,1.475,0;
Duplicates	DB03670_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p7.sdf