CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07298 (6712)

Formula C₁₀H₇NO₅S

MW 253.23

InChIKey JGZSWLHKOMFYHS-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.4579

PSA 124.96

MR 59.6501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.63892

PM7_Total_Energy_ev -3161.51622

PM7_Electronic_Energy_ev -17942.29019

PM7_Dipole_Debye 4.90078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 244.2

PM7_COSMO_Volue_cubic_ang 261.02

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -5.471

PM7_Electronigativity_ev 5.471

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 4.064617191743618

OPENEYE_Name 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid

SMILES c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O

Canonical_SMILES OC(=O)c1sc2c(c1OCC(=O)O)cccn2

InChI 1/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,10,4,9,5,6,7,8,11,13,15,12,14,16,17/E:(12,13)(14,15)/F:1,2,3,10,4,9,5,6,7,8,11,15,13,14,12,16,17/rA:24nCCCCCCCCCCNOOOOOSHHHHHHH/rB:d1;s1;s2;s4;d5;d4;s6;;s9;d3s7;d8;d9;s8;s9;s5s10;s6s7;s1;s2;s3;s10;s10;s14;s15;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;1.6644,-2.7498,0;2.3336,-2.0067,0;.868,1.5138,0;4.7859,-.3636,0;1.9734,-3.7009,0;4.7857,1.3684,0;.6863,-2.5418,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.7052,-2.3413,0;1.962,-1.6721,0;5.2857,1.3684,0;.3517,-2.9134,0;

Duplicates DB07298

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.sdf

Formula	C₁₀H₇NO₅S
MW	253.23
InChIKey	JGZSWLHKOMFYHS-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.4579
PSA	124.96
MR	59.6501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.63892
PM7_Total_Energy_ev	-3161.51622
PM7_Electronic_Energy_ev	-17942.29019
PM7_Dipole_Debye	4.90078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	244.2
PM7_COSMO_Volue_cubic_ang	261.02
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-5.471
PM7_Electronigativity_ev	5.471
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	4.064617191743618
OPENEYE_Name	3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
SMILES	c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O
Canonical_SMILES	OC(=O)c1sc2c(c1OCC(=O)O)cccn2
InChI	1/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,10,4,9,5,6,7,8,11,13,15,12,14,16,17/E:(12,13)(14,15)/F:1,2,3,10,4,9,5,6,7,8,11,15,13,14,12,16,17/rA:24nCCCCCCCCCCNOOOOOSHHHHHHH/rB:d1;s1;s2;s4;d5;d4;s6;;s9;d3s7;d8;d9;s8;s9;s5s10;s6s7;s1;s2;s3;s10;s10;s14;s15;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;1.6644,-2.7498,0;2.3336,-2.0067,0;.868,1.5138,0;4.7859,-.3636,0;1.9734,-3.7009,0;4.7857,1.3684,0;.6863,-2.5418,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.7052,-2.3413,0;1.962,-1.6721,0;5.2857,1.3684,0;.3517,-2.9134,0;
Duplicates	DB07298
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07298.sdf