CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07459 (6907)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey HVLSCZSVTCNAQX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.1948

PSA 51.22

MR 88.2362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.18595

PM7_Total_Energy_ev -3511.66938

PM7_Electronic_Energy_ev -24443.07269

PM7_Dipole_Debye 5.68421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 339.55

PM7_COSMO_Volue_cubic_ang 366.32

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 2.754532277465918

OPENEYE_Name 4-phenoxy-~{N}-(2-pyridylmethyl)benzamide

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)NCc3ccccn3

Canonical_SMILES O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1

InChI 1/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,12,8,9,6,7,10,11,13,19,14,17,15,16,18,20,21,22,23/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;s14;s17;d13s17;s18s19;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s21;/rC:9.3355,3.6027,0;8.4694,3.1028,0;9.3413,4.6027,0;;-.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;7.6004,3.6079,0;8.4723,5.1079,0;4.345,5.4951,0;5.2081,3.99,0;.8675,.4975,0;-.8675,1.5027,0;3.4729,3.995,0;7.5974,4.6131,0;5.217,4.9951,0;.8675,1.5027,0;2.6054,3.4976,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7409,4.0001,0;6.0845,5.4925,0;9.7678,3.3514,0;8.4687,2.6028,0;9.7755,4.8508,0;0,-.5,0;-1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;7.1674,3.3579,0;8.4753,5.6079,0;4.345,5.9951,0;5.6396,3.7374,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;

Duplicates DB07459

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	HVLSCZSVTCNAQX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.1948
PSA	51.22
MR	88.2362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.18595
PM7_Total_Energy_ev	-3511.66938
PM7_Electronic_Energy_ev	-24443.07269
PM7_Dipole_Debye	5.68421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	339.55
PM7_COSMO_Volue_cubic_ang	366.32
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	2.754532277465918
OPENEYE_Name	4-phenoxy-~{N}-(2-pyridylmethyl)benzamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)NCc3ccccn3
Canonical_SMILES	O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1
InChI	1/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,12,8,9,6,7,10,11,13,19,14,17,15,16,18,20,21,22,23/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;s14;s17;d13s17;s18s19;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s21;/rC:9.3355,3.6027,0;8.4694,3.1028,0;9.3413,4.6027,0;;-.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;7.6004,3.6079,0;8.4723,5.1079,0;4.345,5.4951,0;5.2081,3.99,0;.8675,.4975,0;-.8675,1.5027,0;3.4729,3.995,0;7.5974,4.6131,0;5.217,4.9951,0;.8675,1.5027,0;2.6054,3.4976,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7409,4.0001,0;6.0845,5.4925,0;9.7678,3.3514,0;8.4687,2.6028,0;9.7755,4.8508,0;0,-.5,0;-1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;7.1674,3.3579,0;8.4753,5.6079,0;4.345,5.9951,0;5.6396,3.7374,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;
Duplicates	DB07459
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07459.sdf