CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13948_p7 (11720)

Formula C₁₈H₂₁N₂O₃

MW 313.38

InChIKey VWEDZTZAXHMZIL-ADDQWXENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.58718

PSA 79.09

MR 89.2904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.41622

PM7_Total_Energy_ev -3744.89558

PM7_Electronic_Energy_ev -27146.43967

PM7_Dipole_Debye 15.11586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.828

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 360.03

PM7_COSMO_Volue_cubic_ang 392.15

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 11.828

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -7.8405

PM7_Electronigativity_ev 7.8405

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 7.708268369905956

OPENEYE_Name 2-(4-cyano-2,5-dimethoxy-phenyl)ethyl-[(2-hydroxyphenyl)methyl]ammonium

SMILES C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2ccccc2O)OC

Canonical_SMILES COc1cc(C#N)c(cc1CC[NH2+]Cc1ccccc1O)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/p+1/fC18H21N2O3/h20H/q+1

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/p+1

AuxInfo 1/1/N:14,15,2,3,4,5,16,18,7,6,1,17,10,9,8,11,12,13,19,20,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:7.8098,5.4885,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0747,5.4912,0;6.0748,3.486,0;6.9445,4.9873,0;.8675,1.5027,0;5.205,3.9899,0;0,2.0104,0;5.2094,4.9899,0;6.9489,3.9821,0;4.3456,6.4912,0;7.8127,2.4808,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;8.6751,5.9898,0;2.6025,2.4976,0;0,3.0104,0;4.3441,5.4912,0;7.8142,3.4808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0748,5.9912,0;6.0725,2.986,0;4.8456,6.4905,0;3.8456,6.492,0;4.3464,6.9912,0;7.3127,2.4816,0;8.3127,2.4801,0;7.812,1.9808,0;4.5862,3.0587,0;4.0888,3.9262,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;-.433,3.2604,0;2.3538,2.9313,0;

Duplicates DB13948_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.sdf

Formula	C₁₈H₂₁N₂O₃
MW	313.38
InChIKey	VWEDZTZAXHMZIL-ADDQWXENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.58718
PSA	79.09
MR	89.2904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.41622
PM7_Total_Energy_ev	-3744.89558
PM7_Electronic_Energy_ev	-27146.43967
PM7_Dipole_Debye	15.11586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.828
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	360.03
PM7_COSMO_Volue_cubic_ang	392.15
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	11.828
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-7.8405
PM7_Electronigativity_ev	7.8405
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	7.708268369905956
OPENEYE_Name	2-(4-cyano-2,5-dimethoxy-phenyl)ethyl-[(2-hydroxyphenyl)methyl]ammonium
SMILES	C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2ccccc2O)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CC[NH2+]Cc1ccccc1O)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/p+1/fC18H21N2O3/h20H/q+1
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/p+1
AuxInfo	1/1/N:14,15,2,3,4,5,16,18,7,6,1,17,10,9,8,11,12,13,19,20,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:7.8098,5.4885,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0747,5.4912,0;6.0748,3.486,0;6.9445,4.9873,0;.8675,1.5027,0;5.205,3.9899,0;0,2.0104,0;5.2094,4.9899,0;6.9489,3.9821,0;4.3456,6.4912,0;7.8127,2.4808,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;8.6751,5.9898,0;2.6025,2.4976,0;0,3.0104,0;4.3441,5.4912,0;7.8142,3.4808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0748,5.9912,0;6.0725,2.986,0;4.8456,6.4905,0;3.8456,6.492,0;4.3464,6.9912,0;7.3127,2.4816,0;8.3127,2.4801,0;7.812,1.9808,0;4.5862,3.0587,0;4.0888,3.9262,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;-.433,3.2604,0;2.3538,2.9313,0;
Duplicates	DB13948_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13948_p7.sdf