CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17053 (13308)

Formula C₁₈H₁₈N₂O₄

MW 326.35

InChIKey JTDYUFSDZATMKU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.4094

PSA 88.4

MR 92.1982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.89514

PM7_Total_Energy_ev -4006.92846

PM7_Electronic_Energy_ev -28822.78041

PM7_Dipole_Debye 6.9106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -1.826

PM7_COSMO_Area_square_ang 343.4

PM7_COSMO_Volue_cubic_ang 378.29

PM7_Electron_Affinity_ev 1.826

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.641

PM7_Electronigativity_ev 5.641

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 4.170495543905636

OPENEYE_Name 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanehydroxamic acid

SMILES c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3

InChI 1/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)/f/h19H

InChI_3D 1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)

AuxInfo 1/1/N:16,15,17,1,2,3,4,5,6,14,18,7,9,10,13,8,11,12,20,19,23,21,22,24/E:(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s14;s15;s16;s17;s11s12s18;s13;d11;d12;d13;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.8241,9.0189,0;1.813,8.019,0;1.8019,7.0191,0;1.7908,6.0191,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.9637,9.5285,0;.0145,3.032,0;3.4979,2.9961,0;2.6956,9.5093,0;.9747,10.5284,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.313,8.0135,0;1.313,8.0245,0;2.3019,7.0135,0;1.302,7.0246,0;2.2908,6.0136,0;1.2909,6.0247,0;2.2797,5.0136,0;1.2798,5.0247,0;2.2687,4.0137,0;1.2687,4.0248,0;.5279,9.2833,0;.5445,10.7832,0;

Duplicates DB17053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.sdf

Formula	C₁₈H₁₈N₂O₄
MW	326.35
InChIKey	JTDYUFSDZATMKU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.4094
PSA	88.4
MR	92.1982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.89514
PM7_Total_Energy_ev	-4006.92846
PM7_Electronic_Energy_ev	-28822.78041
PM7_Dipole_Debye	6.9106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-1.826
PM7_COSMO_Area_square_ang	343.4
PM7_COSMO_Volue_cubic_ang	378.29
PM7_Electron_Affinity_ev	1.826
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.641
PM7_Electronigativity_ev	5.641
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	4.170495543905636
OPENEYE_Name	6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanehydroxamic acid
SMILES	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI	1/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)/f/h19H
InChI_3D	1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
AuxInfo	1/1/N:16,15,17,1,2,3,4,5,6,14,18,7,9,10,13,8,11,12,20,19,23,21,22,24/E:(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s14;s15;s16;s17;s11s12s18;s13;d11;d12;d13;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.8241,9.0189,0;1.813,8.019,0;1.8019,7.0191,0;1.7908,6.0191,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.9637,9.5285,0;.0145,3.032,0;3.4979,2.9961,0;2.6956,9.5093,0;.9747,10.5284,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.313,8.0135,0;1.313,8.0245,0;2.3019,7.0135,0;1.302,7.0246,0;2.2908,6.0136,0;1.2909,6.0247,0;2.2797,5.0136,0;1.2798,5.0247,0;2.2687,4.0137,0;1.2687,4.0248,0;.5279,9.2833,0;.5445,10.7832,0;
Duplicates	DB17053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17053.sdf