CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07034_t1 (6382)

Formula C₁₇H₁₁NO₇

MW 341.28

InChIKey WUTULLQHHPLFBE-GRLNCCNDNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.4496

PSA 122.49

MR 85.7686

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.61805

PM7_Total_Energy_ev -4489.17318

PM7_Electronic_Energy_ev -29276.04225

PM7_Dipole_Debye 3.81371

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.777

PM7_LUMO_Energy_ev 2.917

PM7_COSMO_Area_square_ang 345.98

PM7_COSMO_Volue_cubic_ang 372.94

PM7_Electron_Affinity_ev -2.917

PM7_Ionization_Energy_ev 3.777

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -0.43

PM7_Electronigativity_ev 0.43

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 0.027621750821631312

OPENEYE_Name 2-[[7-(carboxylatomethoxy)-9-nitroso-9~{H}-fluoren-2-yl]oxy]acetate

SMILES c1cc(cc2c1-c3ccc(cc3C2N=O)OCC(=O)[O-])OCC(=O)[O-]

Canonical_SMILES O=NC1c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2

InChI 1/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,17H,7-8H2,(H,19,20)(H,21,22)/p-2/fC17H11NO7/q-2

InChI_3D 1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,17H,7-8H2,(H,19,20)(H,21,22)

AuxInfo 1/1/N:3,4,1,2,5,6,16,17,11,12,7,8,9,10,14,15,13,18,19,21,20,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOOO-O-OOOHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9s10;;;s14;s15;s13;d14;d15;s14;s15;d18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;/rC:1.2916,-1.175,0;3.631,-1.1862,0;.3065,-.9587,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;2.4666,1.122,0;-2.3242,-1.2641,0;6.5582,2.07,0;-1.6505,-.5251,0;6.2408,1.1217,0;1.796,1.8638,0;-3.3011,-1.0502,0;7.5382,2.2692,0;-2.021,-2.2171,0;5.8957,2.819,0;2.1032,2.8155,0;-.9769,.2139,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.0302,-1.3284,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;-2.02,-.1883,0;-1.281,-.8619,0;6.7149,.963,0;5.7667,1.2804,0;

Duplicates DB07034_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.sdf

Formula	C₁₇H₁₁NO₇
MW	341.28
InChIKey	WUTULLQHHPLFBE-GRLNCCNDNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.4496
PSA	122.49
MR	85.7686
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.61805
PM7_Total_Energy_ev	-4489.17318
PM7_Electronic_Energy_ev	-29276.04225
PM7_Dipole_Debye	3.81371
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.777
PM7_LUMO_Energy_ev	2.917
PM7_COSMO_Area_square_ang	345.98
PM7_COSMO_Volue_cubic_ang	372.94
PM7_Electron_Affinity_ev	-2.917
PM7_Ionization_Energy_ev	3.777
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-0.43
PM7_Electronigativity_ev	0.43
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	0.027621750821631312
OPENEYE_Name	2-[[7-(carboxylatomethoxy)-9-nitroso-9~{H}-fluoren-2-yl]oxy]acetate
SMILES	c1cc(cc2c1-c3ccc(cc3C2N=O)OCC(=O)[O-])OCC(=O)[O-]
Canonical_SMILES	O=NC1c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2
InChI	1/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,17H,7-8H2,(H,19,20)(H,21,22)/p-2/fC17H11NO7/q-2
InChI_3D	1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,17H,7-8H2,(H,19,20)(H,21,22)
AuxInfo	1/1/N:3,4,1,2,5,6,16,17,11,12,7,8,9,10,14,15,13,18,19,21,20,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOOO-O-OOOHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9s10;;;s14;s15;s13;d14;d15;s14;s15;d18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;/rC:1.2916,-1.175,0;3.631,-1.1862,0;.3065,-.9587,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;;4.9434,-.0258,0;2.4666,1.122,0;-2.3242,-1.2641,0;6.5582,2.07,0;-1.6505,-.5251,0;6.2408,1.1217,0;1.796,1.8638,0;-3.3011,-1.0502,0;7.5382,2.2692,0;-2.021,-2.2171,0;5.8957,2.819,0;2.1032,2.8155,0;-.9769,.2139,0;5.9234,.1734,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.0302,-1.3284,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;-2.02,-.1883,0;-1.281,-.8619,0;6.7149,.963,0;5.7667,1.2804,0;
Duplicates	DB07034_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t1.sdf