CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05708 (5544)

Formula C₁₉H₂₀N₂O₂

MW 308.38

InChIKey RPYWXZCFYPVCNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.2009

PSA 43.71

MR 95.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.59682

PM7_Total_Energy_ev -3565.00096

PM7_Electronic_Energy_ev -27180.94488

PM7_Dipole_Debye 6.53386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 337.87

PM7_COSMO_Volue_cubic_ang 382.1

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.5123464138741918

OPENEYE_Name 3-[(5~{E})-5-[(2,4-dimethoxyphenyl)methylene]-3,4-dihydro-2~{H}-pyridin-6-yl]pyridine

SMILES c1cc(cnc1)C2=NCCCC2=Cc3ccc(cc3OC)OC

Canonical_SMILES COc1cc(OC)ccc1/C=C/1CCCN=C1c1cccnc1

InChI 1/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3

InChI_3D 1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+

AuxInfo 1/0/N:18,19,1,16,15,2,3,4,6,17,14,5,7,9,13,8,10,11,12,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s3;s4d5;s5d9;s8;s12;s9w13;s13;s15;s16;;;d6s7;d12s17;s10s18;s11s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;;4.3376,1.4951,0;5.2036,1.9951,0;4.3404,3.5002,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4685,2.0002,0;5.2094,2.9951,0;3.4655,3.0053,0;1.7328,-.0038,0;2.6026,.5001,0;2.6025,1.5001,0;3.4679,-.0011,0;3.4723,-1.0011,0;2.6026,-1.505,0;6.9415,2.9876,0;1.085,3.3872,0;0,2.0104,0;1.7284,-1.0089,0;6.0776,3.4913,0;1.9525,3.8847,0;-1.3001,.2469,0;0,-.5,0;4.3369,.9951,0;5.6359,1.7438,0;4.3433,4.0002,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1695,1.7501,0;3.9605,-.0867,0;3.6387,.4689,0;3.6445,-1.4705,0;3.9644,-.9126,0;2.2832,-1.8898,0;2.9253,-1.8869,0;6.6896,2.5556,0;7.1934,3.4195,0;7.3734,2.7357,0;1.3338,2.9535,0;.8363,3.821,0;.6513,3.1385,0;

Duplicates DB05708

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.sdf

Formula	C₁₉H₂₀N₂O₂
MW	308.38
InChIKey	RPYWXZCFYPVCNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.2009
PSA	43.71
MR	95.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.59682
PM7_Total_Energy_ev	-3565.00096
PM7_Electronic_Energy_ev	-27180.94488
PM7_Dipole_Debye	6.53386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	337.87
PM7_COSMO_Volue_cubic_ang	382.1
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.5123464138741918
OPENEYE_Name	3-[(5~{E})-5-[(2,4-dimethoxyphenyl)methylene]-3,4-dihydro-2~{H}-pyridin-6-yl]pyridine
SMILES	c1cc(cnc1)C2=NCCCC2=Cc3ccc(cc3OC)OC
Canonical_SMILES	COc1cc(OC)ccc1/C=C/1CCCN=C1c1cccnc1
InChI	1/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
InChI_3D	1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+
AuxInfo	1/0/N:18,19,1,16,15,2,3,4,6,17,14,5,7,9,13,8,10,11,12,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s3;s4d5;s5d9;s8;s12;s9w13;s13;s15;s16;;;d6s7;d12s17;s10s18;s11s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;;4.3376,1.4951,0;5.2036,1.9951,0;4.3404,3.5002,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4685,2.0002,0;5.2094,2.9951,0;3.4655,3.0053,0;1.7328,-.0038,0;2.6026,.5001,0;2.6025,1.5001,0;3.4679,-.0011,0;3.4723,-1.0011,0;2.6026,-1.505,0;6.9415,2.9876,0;1.085,3.3872,0;0,2.0104,0;1.7284,-1.0089,0;6.0776,3.4913,0;1.9525,3.8847,0;-1.3001,.2469,0;0,-.5,0;4.3369,.9951,0;5.6359,1.7438,0;4.3433,4.0002,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1695,1.7501,0;3.9605,-.0867,0;3.6387,.4689,0;3.6445,-1.4705,0;3.9644,-.9126,0;2.2832,-1.8898,0;2.9253,-1.8869,0;6.6896,2.5556,0;7.1934,3.4195,0;7.3734,2.7357,0;1.3338,2.9535,0;.8363,3.821,0;.6513,3.1385,0;
Duplicates	DB05708
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05708.sdf