CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13948_p0 (11719)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey VWEDZTZAXHMZIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.00428

PSA 74.51

MR 88.0327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.59168

PM7_Total_Energy_ev -3737.50204

PM7_Electronic_Energy_ev -26544.40488

PM7_Dipole_Debye 5.59936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 361.75

PM7_COSMO_Volue_cubic_ang 387.52

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.8316383399209486

OPENEYE_Name 4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzonitrile

SMILES C(#N)c1cc(c(cc1OC)CCNCc2ccccc2O)OC

Canonical_SMILES COc1cc(C#N)c(cc1CCNCc1ccccc1O)OC

InChI 1/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3

InChI_3D 1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3

AuxInfo 1/0/N:14,15,2,3,4,5,16,18,7,6,1,17,10,9,8,11,12,13,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s7;d5s9;s6d10;d7s8;;;s10;s9;s16;t1;s17s18;s11;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.6181,9.2527,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7483,7.7514,0;3.4848,6.7489,0;2.6196,8.2527,0;.8675,1.5027,0;2.6136,6.2476,0;0,2.0104,0;1.7497,6.7514,0;3.4923,7.754,0;.8814,5.2527,0;5.2243,7.7514,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6167,10.2527,0;2.6025,2.4976,0;0,3.0104,0;.8829,6.2527,0;4.3591,8.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3153,8.0014,0;3.9167,6.4969,0;1.3814,5.2519,0;.3814,5.2534,0;.8807,4.7527,0;4.9737,7.3187,0;5.475,8.184,0;5.657,7.5007,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1054,3.4991,0;3.1054,3.4961,0;3.0348,2.2463,0;-.433,3.2604,0;

Duplicates DB13948_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	VWEDZTZAXHMZIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.00428
PSA	74.51
MR	88.0327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.59168
PM7_Total_Energy_ev	-3737.50204
PM7_Electronic_Energy_ev	-26544.40488
PM7_Dipole_Debye	5.59936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	361.75
PM7_COSMO_Volue_cubic_ang	387.52
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.8316383399209486
OPENEYE_Name	4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzonitrile
SMILES	C(#N)c1cc(c(cc1OC)CCNCc2ccccc2O)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CCNCc1ccccc1O)OC
InChI	1/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
InChI_3D	1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
AuxInfo	1/0/N:14,15,2,3,4,5,16,18,7,6,1,17,10,9,8,11,12,13,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s7;d5s9;s6d10;d7s8;;;s10;s9;s16;t1;s17s18;s11;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.6181,9.2527,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.7483,7.7514,0;3.4848,6.7489,0;2.6196,8.2527,0;.8675,1.5027,0;2.6136,6.2476,0;0,2.0104,0;1.7497,6.7514,0;3.4923,7.754,0;.8814,5.2527,0;5.2243,7.7514,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6167,10.2527,0;2.6025,2.4976,0;0,3.0104,0;.8829,6.2527,0;4.3591,8.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3153,8.0014,0;3.9167,6.4969,0;1.3814,5.2519,0;.3814,5.2534,0;.8807,4.7527,0;4.9737,7.3187,0;5.475,8.184,0;5.657,7.5007,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1054,3.4991,0;3.1054,3.4961,0;3.0348,2.2463,0;-.433,3.2604,0;
Duplicates	DB13948_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p0.sdf