CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09267_m3 (8915)

Formula C₁₂H₆N₂O₈S

MW 338.25

InChIKey DJSXNILVACEBLP-ORUAHGDWNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.4

logP -0.07932

PSA 204.47

MR 74.9027

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.77887

PM7_Total_Energy_ev -4460.60713

PM7_Electronic_Energy_ev -27748.40524

PM7_Dipole_Debye 3.18989

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.031

PM7_LUMO_Energy_ev 10.626

PM7_COSMO_Area_square_ang 312.65

PM7_COSMO_Volue_cubic_ang 355.54

PM7_Electron_Affinity_ev -10.626

PM7_Ionization_Energy_ev -3.031

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev 6.8285

PM7_Electronigativity_ev -6.8285

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 6.139356451612903

OPENEYE_Name 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyano-thiophene-2-carboxylate

SMILES C(#N)c1c(c(sc1N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])CC(=O)[O-]

Canonical_SMILES N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O

InChI 1/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-4/fC12H6N2O8S/q-4

InChI_3D 1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:10,1,11,12,3,2,7,8,9,4,5,6,13,14,16,20,17,21,18,22,15,19,23/E:(3,4)(8,9)(15,16)(17,18,19,20)(21,22)/gE:(2,3)/F:m/E:m/rA:29nCCCCCCCCCCCCNNO-O-O-O-OOOOSHHHHHH/rB:s1;s2;d3;d2;s4;;;;s3s7;s8;s9;t1;s5s11s12;s6;s7;s8;s9;d6;d7;d8;d9;s4s5;s10;s10;s11;s11;s12;s12;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-2.7434,-.0784,0;-1.6743,3.2165,0;1.5883,-.8097,0;-2.0006,.591,0;-1.466,2.2385,0;-1.1777,-1.6165,0;-1.2577,1.2604,0;2.4741,2.2373,0;3.1698,-1.5161,0;-2.5351,-1.0565,0;-2.6255,3.5252,0;3.007,.5893,0;1.7673,-2.5325,0;-3.6946,.2302,0;-.9314,3.886,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;-2.3353,.9624,0;-1.6658,.2196,0;-.977,2.3426,0;-1.955,2.1343,0;

Duplicates DB09267_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.sdf

Formula	C₁₂H₆N₂O₈S
MW	338.25
InChIKey	DJSXNILVACEBLP-ORUAHGDWNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.4
logP	-0.07932
PSA	204.47
MR	74.9027
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.77887
PM7_Total_Energy_ev	-4460.60713
PM7_Electronic_Energy_ev	-27748.40524
PM7_Dipole_Debye	3.18989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.031
PM7_LUMO_Energy_ev	10.626
PM7_COSMO_Area_square_ang	312.65
PM7_COSMO_Volue_cubic_ang	355.54
PM7_Electron_Affinity_ev	-10.626
PM7_Ionization_Energy_ev	-3.031
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	6.8285
PM7_Electronigativity_ev	-6.8285
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	6.139356451612903
OPENEYE_Name	5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyano-thiophene-2-carboxylate
SMILES	C(#N)c1c(c(sc1N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
InChI	1/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-4/fC12H6N2O8S/q-4
InChI_3D	1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:10,1,11,12,3,2,7,8,9,4,5,6,13,14,16,20,17,21,18,22,15,19,23/E:(3,4)(8,9)(15,16)(17,18,19,20)(21,22)/gE:(2,3)/F:m/E:m/rA:29nCCCCCCCCCCCCNNO-O-O-O-OOOOSHHHHHH/rB:s1;s2;d3;d2;s4;;;;s3s7;s8;s9;t1;s5s11s12;s6;s7;s8;s9;d6;d7;d8;d9;s4s5;s10;s10;s11;s11;s12;s12;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-2.7434,-.0784,0;-1.6743,3.2165,0;1.5883,-.8097,0;-2.0006,.591,0;-1.466,2.2385,0;-1.1777,-1.6165,0;-1.2577,1.2604,0;2.4741,2.2373,0;3.1698,-1.5161,0;-2.5351,-1.0565,0;-2.6255,3.5252,0;3.007,.5893,0;1.7673,-2.5325,0;-3.6946,.2302,0;-.9314,3.886,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;-2.3353,.9624,0;-1.6658,.2196,0;-.977,2.3426,0;-1.955,2.1343,0;
Duplicates	DB09267_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09267_m3.sdf