CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07441 (6887)

Formula C₁₉H₁₇N₃O₃

MW 335.36

InChIKey FRBAOMHMZCGBOJ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.62438

PSA 93.43

MR 95.2735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.93065

PM7_Total_Energy_ev -4007.22716

PM7_Electronic_Energy_ev -31982.95129

PM7_Dipole_Debye 6.73042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 326.1

PM7_COSMO_Volue_cubic_ang 401.26

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.4337087759231157

OPENEYE_Name 3-[(9-cyano-10-methyl-acridine-9-carbonyl)amino]propanoic acid

SMILES C(#N)C1(c2ccccc2N(c3c1cccc3)C)C(=O)NCCC(=O)O

Canonical_SMILES N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C

InChI 1/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)

AuxInfo 1/1/N:17,2,3,4,5,6,7,8,9,18,19,1,10,11,12,13,15,14,16,20,22,21,24,25,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(23,24)/F:17,2,3,4,5,6,7,8,9,18,19,1,10,11,12,13,15,14,16,20,22,21,25,24,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;d8s10;d9s11;;;s1s10s11s14;;s15;s18;t1;s12s13s17;s14s19;d14;d15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s22;s25;/rC:1.9555,1.2703,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.724,1.849,0;5.3054,5.0892,0;2.6012,.5067,0;2.6029,-2.5046,0;4.6638,4.3222,0;4.0222,3.5552,0;1.3098,2.0339,0;2.6038,-1.5046,0;3.3806,2.7882,0;4.7091,1.6769,0;6.2905,4.9171,0;4.962,6.0284,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;5.0473,4.0014,0;4.2803,4.643,0;4.4057,3.2344,0;3.6387,3.876,0;2.888,2.8742,0;5.2828,6.4119,0;

Duplicates DB07441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.sdf

Formula	C₁₉H₁₇N₃O₃
MW	335.36
InChIKey	FRBAOMHMZCGBOJ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.62438
PSA	93.43
MR	95.2735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.93065
PM7_Total_Energy_ev	-4007.22716
PM7_Electronic_Energy_ev	-31982.95129
PM7_Dipole_Debye	6.73042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	326.1
PM7_COSMO_Volue_cubic_ang	401.26
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.4337087759231157
OPENEYE_Name	3-[(9-cyano-10-methyl-acridine-9-carbonyl)amino]propanoic acid
SMILES	C(#N)C1(c2ccccc2N(c3c1cccc3)C)C(=O)NCCC(=O)O
Canonical_SMILES	N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C
InChI	1/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)
AuxInfo	1/1/N:17,2,3,4,5,6,7,8,9,18,19,1,10,11,12,13,15,14,16,20,22,21,24,25,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(23,24)/F:17,2,3,4,5,6,7,8,9,18,19,1,10,11,12,13,15,14,16,20,22,21,25,24,23/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;d8s10;d9s11;;;s1s10s11s14;;s15;s18;t1;s12s13s17;s14s19;d14;d15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s22;s25;/rC:1.9555,1.2703,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.724,1.849,0;5.3054,5.0892,0;2.6012,.5067,0;2.6029,-2.5046,0;4.6638,4.3222,0;4.0222,3.5552,0;1.3098,2.0339,0;2.6038,-1.5046,0;3.3806,2.7882,0;4.7091,1.6769,0;6.2905,4.9171,0;4.962,6.0284,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;5.0473,4.0014,0;4.2803,4.643,0;4.4057,3.2344,0;3.6387,3.876,0;2.888,2.8742,0;5.2828,6.4119,0;
Duplicates	DB07441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07441.sdf