CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01659_p7 (1897)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey LODBCIBKOKOGNL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP 1.0206

PSA 90.72

MR 77.3609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.33418

PM7_Total_Energy_ev -3165.94165

PM7_Electronic_Energy_ev -21511.05981

PM7_Dipole_Debye 15.79885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.9

PM7_COSMO_Area_square_ang 277.44

PM7_COSMO_Volue_cubic_ang 308.46

PM7_Electron_Affinity_ev 1.9

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 4.167478601997147

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1,10-phenanthrolin-2-yl)propanoate

SMILES c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)[NH3+]

InChI 1/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/f/h16H

InChI_3D 1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,8,9,12,15,10,11,13,18,16,17,19,20/E:(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2s3;s4s5;d8;d9s10;s6;;s12;s13s14;d7s10;s11d12;s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s18;s18;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;4.6576,-3.1355,0;5.0292,-1.771,0;5.5256,-2.6391,0;1.5058,-.8814,0;3.5212,-.8973,0;6.0221,-3.5072,0;3.7936,-2.6319,0;4.6534,-4.1355,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;.2453,-1.3051,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.9597,-2.3909,0;6.4561,-3.2589,0;5.588,-3.7554,0;6.2703,-3.9412,0;

Duplicates DB01659_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	LODBCIBKOKOGNL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	1.0206
PSA	90.72
MR	77.3609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.33418
PM7_Total_Energy_ev	-3165.94165
PM7_Electronic_Energy_ev	-21511.05981
PM7_Dipole_Debye	15.79885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.9
PM7_COSMO_Area_square_ang	277.44
PM7_COSMO_Volue_cubic_ang	308.46
PM7_Electron_Affinity_ev	1.9
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	4.167478601997147
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1,10-phenanthrolin-2-yl)propanoate
SMILES	c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)[NH3+]
InChI	1/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/f/h16H
InChI_3D	1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,8,9,12,15,10,11,13,18,16,17,19,20/E:(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2s3;s4s5;d8;d9s10;s6;;s12;s13s14;d7s10;s11d12;s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s18;s18;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;4.6576,-3.1355,0;5.0292,-1.771,0;5.5256,-2.6391,0;1.5058,-.8814,0;3.5212,-.8973,0;6.0221,-3.5072,0;3.7936,-2.6319,0;4.6534,-4.1355,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;.2453,-1.3051,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.9597,-2.3909,0;6.4561,-3.2589,0;5.588,-3.7554,0;6.2703,-3.9412,0;
Duplicates	DB01659_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01659_p7.sdf