CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07245 (6649)

Formula C₂₀H₂₀N₂O

MW 304.39

InChIKey AEVBKBAFFJKFJZ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.7058

PSA 48.14

MR 94.8294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.39561

PM7_Total_Energy_ev -3393.6487

PM7_Electronic_Energy_ev -26745.7146

PM7_Dipole_Debye 1.16053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 322.12

PM7_COSMO_Volue_cubic_ang 394.86

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.3273723116733755

OPENEYE_Name 6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]pyridin-2-amine

SMILES c1cc(cc(c1)CCc2cccc(n2)N)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)c1cccc(c1)CCc1cccc(n1)N

InChI 1/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)

AuxInfo 1/1/N:18,1,2,3,6,4,5,8,7,9,19,20,10,11,14,12,13,16,15,17,22,21,23/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11s12;d6s10;d7s11;s8;d9;;s14;s16s19;d16s17;s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-4.3509,4.5002,0;-7.8142,2.4937,0;;-5.214,3.9951,0;-6.9468,2.9912,0;-3.4789,4.0001,0;-7.8142,1.4885,0;-.8675,.4975,0;.8675,.4975,0;-4.342,2.495,0;-6.0792,1.4886,0;-5.214,2.9951,0;-6.0792,2.4938,0;-3.47,2.995,0;-6.9467,.9808,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8126,-.5192,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;-6.9466,-.0192,0;-4.3531,5.0002,0;-8.2469,2.7443,0;0,-.5,0;-5.6478,4.2438,0;-6.9468,3.4912,0;-3.0474,4.2527,0;-8.2479,1.2397,0;-1.3001,.2469,0;1.3001,.2469,0;-4.342,1.995,0;-5.6454,1.2399,0;-8.0626,-.0862,0;-7.5626,-.9522,0;-8.2456,-.7692,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB07245

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.sdf

Formula	C₂₀H₂₀N₂O
MW	304.39
InChIKey	AEVBKBAFFJKFJZ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.7058
PSA	48.14
MR	94.8294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.39561
PM7_Total_Energy_ev	-3393.6487
PM7_Electronic_Energy_ev	-26745.7146
PM7_Dipole_Debye	1.16053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	322.12
PM7_COSMO_Volue_cubic_ang	394.86
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.3273723116733755
OPENEYE_Name	6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]pyridin-2-amine
SMILES	c1cc(cc(c1)CCc2cccc(n2)N)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)c1cccc(c1)CCc1cccc(n1)N
InChI	1/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)
AuxInfo	1/1/N:18,1,2,3,6,4,5,8,7,9,19,20,10,11,14,12,13,16,15,17,22,21,23/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11s12;d6s10;d7s11;s8;d9;;s14;s16s19;d16s17;s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-4.3509,4.5002,0;-7.8142,2.4937,0;;-5.214,3.9951,0;-6.9468,2.9912,0;-3.4789,4.0001,0;-7.8142,1.4885,0;-.8675,.4975,0;.8675,.4975,0;-4.342,2.495,0;-6.0792,1.4886,0;-5.214,2.9951,0;-6.0792,2.4938,0;-3.47,2.995,0;-6.9467,.9808,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8126,-.5192,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;-6.9466,-.0192,0;-4.3531,5.0002,0;-8.2469,2.7443,0;0,-.5,0;-5.6478,4.2438,0;-6.9468,3.4912,0;-3.0474,4.2527,0;-8.2479,1.2397,0;-1.3001,.2469,0;1.3001,.2469,0;-4.342,1.995,0;-5.6454,1.2399,0;-8.0626,-.0862,0;-7.5626,-.9522,0;-8.2456,-.7692,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB07245
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07245.sdf