CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03670_p0 (3956)

Formula C₁₀H₁₀N₂O₅S

MW 270.26

InChIKey ZIBMATWHOAGNTR-HQWPRHGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.5169

PSA 143.97

MR 66.7045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.38574

PM7_Total_Energy_ev -3389.00175

PM7_Electronic_Energy_ev -20353.92769

PM7_Dipole_Debye 5.1892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 256.76

PM7_COSMO_Volue_cubic_ang 274.97

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.7417201747470767

OPENEYE_Name 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

SMILES c1(c2c(sc1NC(=O)C(=O)O)CNCC2)C(=O)O

Canonical_SMILES O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2

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)/f/h12,14,16H

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)

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:8,10,9,2,3,1,6,4,5,7,11,12,14,16,13,17,15,18/rA:28nCCCCCCCCCCNNOOOOOSHHHHHHHHHH/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;s16;s17;/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;-.4337,1.2545,0;4.5358,.0694,0;4.1354,-1.9471,0;6.7857,2.2346,0;

Duplicates DB03670_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.sdf

Formula	C₁₀H₁₀N₂O₅S
MW	270.26
InChIKey	ZIBMATWHOAGNTR-HQWPRHGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.5169
PSA	143.97
MR	66.7045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.38574
PM7_Total_Energy_ev	-3389.00175
PM7_Electronic_Energy_ev	-20353.92769
PM7_Dipole_Debye	5.1892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	256.76
PM7_COSMO_Volue_cubic_ang	274.97
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.7417201747470767
OPENEYE_Name	2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILES	c1(c2c(sc1NC(=O)C(=O)O)CNCC2)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2
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)/f/h12,14,16H
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)
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:8,10,9,2,3,1,6,4,5,7,11,12,14,16,13,17,15,18/rA:28nCCCCCCCCCCNNOOOOOSHHHHHHHHHH/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;s16;s17;/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;-.4337,1.2545,0;4.5358,.0694,0;4.1354,-1.9471,0;6.7857,2.2346,0;
Duplicates	DB03670_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03670_p0.sdf