CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07034_t0 (6381)

Formula C₁₇H₁₃NO₇

MW 343.29

InChIKey VOKATEXROYSXDW-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.8204

PSA 125.65

MR 85.4451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.28118

PM7_Total_Energy_ev -4514.54467

PM7_Electronic_Energy_ev -29974.83578

PM7_Dipole_Debye 3.53853

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 348.45

PM7_COSMO_Volue_cubic_ang 372.41

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.4053755347593584

OPENEYE_Name 2-[7-(carboxymethoxy)-9-hydroxyimino-fluoren-2-yl]oxyacetic acid

SMILES c1cc(cc2c1-c3ccc(cc3C2=NO)OCC(=O)O)OCC(=O)O

Canonical_SMILES ON=C1c2cc(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/h1-6,23H,7-8H2,(H,19,20)(H,21,22)/f/h19,21H

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/h1-6,23H,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:3,4,1,2,5,6,16,17,11,12,7,8,9,10,14,15,13,18,21,19,22,20,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,21)(20,22)(24,25)/rA:38nCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9s10;;;s14;s15;d13;d14;d15;s14;s15;s18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s21;s22;s23;/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;2.4652,2.122,0;-3.3011,-1.0502,0;7.5382,2.2692,0;-2.021,-2.2171,0;5.8957,2.819,0;1.5985,2.6208,0;-.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;-2.02,-.1883,0;-1.281,-.8619,0;6.7149,.963,0;5.7667,1.2804,0;-2.3579,-2.5866,0;6.0544,3.2932,0;1.5978,3.1208,0;

Duplicates DB07034_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.sdf

Formula	C₁₇H₁₃NO₇
MW	343.29
InChIKey	VOKATEXROYSXDW-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.8204
PSA	125.65
MR	85.4451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.28118
PM7_Total_Energy_ev	-4514.54467
PM7_Electronic_Energy_ev	-29974.83578
PM7_Dipole_Debye	3.53853
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	348.45
PM7_COSMO_Volue_cubic_ang	372.41
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.4053755347593584
OPENEYE_Name	2-[7-(carboxymethoxy)-9-hydroxyimino-fluoren-2-yl]oxyacetic acid
SMILES	c1cc(cc2c1-c3ccc(cc3C2=NO)OCC(=O)O)OCC(=O)O
Canonical_SMILES	ON=C1c2cc(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/h1-6,23H,7-8H2,(H,19,20)(H,21,22)/f/h19,21H
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/h1-6,23H,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:3,4,1,2,5,6,16,17,11,12,7,8,9,10,14,15,13,18,21,19,22,20,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,21)(20,22)(24,25)/rA:38nCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s5d7;s6d8;s3d5;s4d6;s9s10;;;s14;s15;d13;d14;d15;s14;s15;s18;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s21;s22;s23;/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;2.4652,2.122,0;-3.3011,-1.0502,0;7.5382,2.2692,0;-2.021,-2.2171,0;5.8957,2.819,0;1.5985,2.6208,0;-.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;-2.02,-.1883,0;-1.281,-.8619,0;6.7149,.963,0;5.7667,1.2804,0;-2.3579,-2.5866,0;6.0544,3.2932,0;1.5978,3.1208,0;
Duplicates	DB07034_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07034_t0.sdf