CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08883 (8510)

Formula C₂₃H₁₅N₃O

MW 349.39

InChIKey PRMWGUBFXWROHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.43818

PSA 58.68

MR 105.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.53981

PM7_Total_Energy_ev -3879.39502

PM7_Electronic_Energy_ev -30597.63505

PM7_Dipole_Debye 5.88099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 367.8

PM7_COSMO_Volue_cubic_ang 418.44

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.975016379633096

OPENEYE_Name 2-[2-oxo-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile

SMILES C(#N)c1ccccc1c2cc(cn(c2=O)c3ccccc3)c4ccccn4

Canonical_SMILES N#Cc1ccccc1c1cc(cn(c1=O)c1ccccc1)c1ccccn1

InChI 1/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H

InChI_3D 1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H

AuxInfo 1/0/N:2,5,6,3,4,7,8,9,11,12,10,13,14,19,1,20,15,22,17,16,21,18,23,24,25,26,27/E:(2,3)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;d7;s3;s4;s5;d6;s7;s8;s1d9;d10s15;d11s12;d13;;;s16d19;s18s19d20;s21;t1;d14s18;s17s20s23;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;/rC:.8698,4.5117,0;6.0838,.4832,0;2.6049,6.5118,0;3.4724,6.0143,0;5.2184,-.018,0;6.0882,1.4833,0;;-.8675,.4975,0;1.7374,6.0143,0;3.4723,5.0091,0;4.3486,.4859,0;5.2184,1.9872,0;.8675,.4975,0;-.8675,1.5027,0;1.7373,5.0091,0;2.6048,4.5014,0;4.3442,1.4911,0;.8675,1.5027,0;1.7394,3.0002,0;2.6048,1.4962,0;2.6047,3.5014,0;1.735,2.0001,0;3.4745,2.9975,0;.0023,4.0143,0;0,2.0104,0;3.4789,1.9924,0;4.3398,3.4987,0;6.5164,.2326,0;2.6049,7.0118,0;3.905,6.2649,0;5.2184,-.518,0;6.5219,1.732,0;0,-.5,0;-1.3001,.2469,0;1.3047,6.265,0;3.9061,4.7603,0;3.916,.2353,0;5.2206,2.4872,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3068,3.2508,0;2.6025,.9962,0;

Duplicates DB08883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.sdf

Formula	C₂₃H₁₅N₃O
MW	349.39
InChIKey	PRMWGUBFXWROHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.43818
PSA	58.68
MR	105.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.53981
PM7_Total_Energy_ev	-3879.39502
PM7_Electronic_Energy_ev	-30597.63505
PM7_Dipole_Debye	5.88099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	367.8
PM7_COSMO_Volue_cubic_ang	418.44
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.975016379633096
OPENEYE_Name	2-[2-oxo-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile
SMILES	C(#N)c1ccccc1c2cc(cn(c2=O)c3ccccc3)c4ccccn4
Canonical_SMILES	N#Cc1ccccc1c1cc(cn(c1=O)c1ccccc1)c1ccccn1
InChI	1/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
InChI_3D	1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
AuxInfo	1/0/N:2,5,6,3,4,7,8,9,11,12,10,13,14,19,1,20,15,22,17,16,21,18,23,24,25,26,27/E:(2,3)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;d7;s3;s4;s5;d6;s7;s8;s1d9;d10s15;d11s12;d13;;;s16d19;s18s19d20;s21;t1;d14s18;s17s20s23;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;/rC:.8698,4.5117,0;6.0838,.4832,0;2.6049,6.5118,0;3.4724,6.0143,0;5.2184,-.018,0;6.0882,1.4833,0;;-.8675,.4975,0;1.7374,6.0143,0;3.4723,5.0091,0;4.3486,.4859,0;5.2184,1.9872,0;.8675,.4975,0;-.8675,1.5027,0;1.7373,5.0091,0;2.6048,4.5014,0;4.3442,1.4911,0;.8675,1.5027,0;1.7394,3.0002,0;2.6048,1.4962,0;2.6047,3.5014,0;1.735,2.0001,0;3.4745,2.9975,0;.0023,4.0143,0;0,2.0104,0;3.4789,1.9924,0;4.3398,3.4987,0;6.5164,.2326,0;2.6049,7.0118,0;3.905,6.2649,0;5.2184,-.518,0;6.5219,1.732,0;0,-.5,0;-1.3001,.2469,0;1.3047,6.265,0;3.9061,4.7603,0;3.916,.2353,0;5.2206,2.4872,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3068,3.2508,0;2.6025,.9962,0;
Duplicates	DB08883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08883.sdf