CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13371 (11114)

Formula C₁₉H₁₆N₂O

MW 288.35

InChIKey PWHROYKAGRUWDQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.0028

PSA 41.99

MR 88.4727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.02365

PM7_Total_Energy_ev -3217.09806

PM7_Electronic_Energy_ev -22547.44369

PM7_Dipole_Debye 1.65616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 328.13

PM7_COSMO_Volue_cubic_ang 355.96

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.660959572072072

OPENEYE_Name 2-(4-phenylphenyl)-~{N}-(2-pyridyl)acetamide

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)Nc3ccccn3

Canonical_SMILES O=C(Nc1ccccn1)Cc1ccc(cc1)c1ccccc1

InChI 1/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,10,11,8,9,13,19,16,14,15,17,18,20,21,22/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;;s16s18;d13s17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s21;/rC:7.8285,6.4926,0;7.8284,5.4926,0;6.9654,6.9977,0;;-.8675,.4975,0;6.9564,4.9925,0;6.0933,6.4976,0;5.2169,3.9951,0;4.3538,5.5002,0;4.3449,3.495,0;3.4818,5.0001,0;.8675,.4975,0;-.8675,1.5027,0;6.0845,5.4925,0;5.217,4.9951,0;3.4729,3.995,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;.8734,3.5027,0;8.2622,6.7413,0;8.2611,5.2419,0;6.9676,7.4977,0;0,-.5,0;-1.3001,.2469,0;6.9564,4.4925,0;5.6618,6.7502,0;5.6495,3.7444,0;4.356,6.0002,0;4.3449,2.995,0;3.0503,5.2527,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;

Duplicates DB13371

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.sdf

Formula	C₁₉H₁₆N₂O
MW	288.35
InChIKey	PWHROYKAGRUWDQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.0028
PSA	41.99
MR	88.4727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.02365
PM7_Total_Energy_ev	-3217.09806
PM7_Electronic_Energy_ev	-22547.44369
PM7_Dipole_Debye	1.65616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	328.13
PM7_COSMO_Volue_cubic_ang	355.96
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.660959572072072
OPENEYE_Name	2-(4-phenylphenyl)-~{N}-(2-pyridyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)Nc3ccccn3
Canonical_SMILES	O=C(Nc1ccccn1)Cc1ccc(cc1)c1ccccc1
InChI	1/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,10,11,8,9,13,19,16,14,15,17,18,20,21,22/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;;s16s18;d13s17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s21;/rC:7.8285,6.4926,0;7.8284,5.4926,0;6.9654,6.9977,0;;-.8675,.4975,0;6.9564,4.9925,0;6.0933,6.4976,0;5.2169,3.9951,0;4.3538,5.5002,0;4.3449,3.495,0;3.4818,5.0001,0;.8675,.4975,0;-.8675,1.5027,0;6.0845,5.4925,0;5.217,4.9951,0;3.4729,3.995,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;.8734,3.5027,0;8.2622,6.7413,0;8.2611,5.2419,0;6.9676,7.4977,0;0,-.5,0;-1.3001,.2469,0;6.9564,4.4925,0;5.6618,6.7502,0;5.6495,3.7444,0;4.356,6.0002,0;4.3449,2.995,0;3.0503,5.2527,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;2.1673,1.7489,0;
Duplicates	DB13371
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13371.sdf