CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08358 (7948)

Formula C₂₁H₁₆N₄O

MW 340.38

InChIKey OWFLADWRSCINST-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.9066

PSA 70.67

MR 104.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.21271

PM7_Total_Energy_ev -3834.42805

PM7_Electronic_Energy_ev -28757.16266

PM7_Dipole_Debye 6.90651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 357.43

PM7_COSMO_Volue_cubic_ang 391.43

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.472478377003307

OPENEYE_Name 2-[2-(3-quinolyl)-4-pyridyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

SMILES c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O

Canonical_SMILES O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2

InChI 1/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)/f/h23H

InChI_3D 1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

AuxInfo 1/1/N:1,2,3,4,5,20,9,21,6,7,8,10,11,12,13,14,15,18,16,17,19,23,25,22,24,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;;d3s6;s5d7;d6s10;s8;d4s11;s7s13;d8s12;d14;s14;s18;s20;d10s15;s9d16;s17s18;s19s21;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s24;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0791,-1.5167,0;2.6039,-.5053,0;5.2156,-.0119,0;7.0542,.9823,0;5.2072,-2.017,0;3.4848,1.0014,0;1.7371,0,0;6.0788,-.5167,0;3.4805,-.0073,0;8.0399,1.189,0;1.7414,1.0089,0;4.3437,-.5122,0;6.9462,-.019,0;8.5411,.3154,0;8.5456,2.0517,0;9.5467,.3068,0;10.0468,1.1793,0;2.6125,1.5125,0;4.3351,-1.5173,0;7.865,-.431,0;9.5463,2.0517,0;8.0485,2.9193,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.5118,-1.7673,0;2.6011,-1.0053,0;5.2176,.4881,0;6.6835,1.3179,0;5.2073,-2.517,0;3.9191,1.2491,0;10.0164,.1355,0;9.4576,-.1852,0;10.4301,1.5004,0;10.4302,.8584,0;7.9677,-.9203,0;9.7969,2.4844,0;

Duplicates DB08358

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.sdf

Formula	C₂₁H₁₆N₄O
MW	340.38
InChIKey	OWFLADWRSCINST-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.9066
PSA	70.67
MR	104.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.21271
PM7_Total_Energy_ev	-3834.42805
PM7_Electronic_Energy_ev	-28757.16266
PM7_Dipole_Debye	6.90651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	357.43
PM7_COSMO_Volue_cubic_ang	391.43
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.472478377003307
OPENEYE_Name	2-[2-(3-quinolyl)-4-pyridyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILES	c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O
Canonical_SMILES	O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
InChI	1/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)/f/h23H
InChI_3D	1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
AuxInfo	1/1/N:1,2,3,4,5,20,9,21,6,7,8,10,11,12,13,14,15,18,16,17,19,23,25,22,24,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;;d3s6;s5d7;d6s10;s8;d4s11;s7s13;d8s12;d14;s14;s18;s20;d10s15;s9d16;s17s18;s19s21;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s24;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0791,-1.5167,0;2.6039,-.5053,0;5.2156,-.0119,0;7.0542,.9823,0;5.2072,-2.017,0;3.4848,1.0014,0;1.7371,0,0;6.0788,-.5167,0;3.4805,-.0073,0;8.0399,1.189,0;1.7414,1.0089,0;4.3437,-.5122,0;6.9462,-.019,0;8.5411,.3154,0;8.5456,2.0517,0;9.5467,.3068,0;10.0468,1.1793,0;2.6125,1.5125,0;4.3351,-1.5173,0;7.865,-.431,0;9.5463,2.0517,0;8.0485,2.9193,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.5118,-1.7673,0;2.6011,-1.0053,0;5.2176,.4881,0;6.6835,1.3179,0;5.2073,-2.517,0;3.9191,1.2491,0;10.0164,.1355,0;9.4576,-.1852,0;10.4301,1.5004,0;10.4302,.8584,0;7.9677,-.9203,0;9.7969,2.4844,0;
Duplicates	DB08358
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08358.sdf