CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07851_p0 (7343)

Formula C₂₀H₂₆N₂O₂

MW 326.44

InChIKey DQJXBZGPJVSWFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.0987

PSA 47.72

MR 101.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.90433

PM7_Total_Energy_ev -3769.44748

PM7_Electronic_Energy_ev -30499.88918

PM7_Dipole_Debye 2.04118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.66

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 366.22

PM7_COSMO_Volue_cubic_ang 413.42

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 7.66

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -3.8065

PM7_Electronigativity_ev 3.8065

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 1.8800366225509277

OPENEYE_Name (1~{R},3~{R},4~{S})-1-(3,4-dimethoxyphenyl)-3-(m-tolyl)piperidin-4-amine

SMILES c1cc(cc(c1)C)C2CN(CCC2N)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)N

InChI 1/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3

InChI_3D 1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1

AuxInfo 1/0/N:18,19,20,1,3,2,4,5,13,14,6,7,15,9,8,10,16,17,11,12,22,21,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4d7;s5;s7d11;;s13;;s8s15;s13s16;s9;;;s10s14s15;s17;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;/rC:4.2201,.2024,0;3.2344,.034,0;4.5662,1.1461,0;.8653,3.5117,0;.8697,4.5117,0;2.9373,1.7435,0;-.8698,3.5143,0;2.5912,.7997,0;3.9265,1.9215,0;0,3.0104,0;-.0001,5.0156,0;-.8743,4.5194,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.2708,2.8603,0;.8725,6.5117,0;-2.3871,6.3966,0;0,2.0104,0;1.1236,-1.3417,0;.0043,6.0155,0;-2.3885,5.3966,0;4.54,-.1819,0;3.0622,-.4355,0;5.0591,1.2303,0;1.298,3.261,0;1.3034,4.7604,0;2.6157,2.1263,0;-1.3024,3.2636,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;4.7403,2.6882,0;3.8014,3.0325,0;4.443,3.3297,0;.6244,6.9458,0;1.1206,6.0776,0;1.3066,6.7598,0;-1.8871,6.3959,0;-2.8871,6.3973,0;-2.3864,6.8966,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates DB07851_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.sdf

Formula	C₂₀H₂₆N₂O₂
MW	326.44
InChIKey	DQJXBZGPJVSWFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.0987
PSA	47.72
MR	101.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.90433
PM7_Total_Energy_ev	-3769.44748
PM7_Electronic_Energy_ev	-30499.88918
PM7_Dipole_Debye	2.04118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.66
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	366.22
PM7_COSMO_Volue_cubic_ang	413.42
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	7.66
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-3.8065
PM7_Electronigativity_ev	3.8065
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	1.8800366225509277
OPENEYE_Name	(1~{R},3~{R},4~{S})-1-(3,4-dimethoxyphenyl)-3-(m-tolyl)piperidin-4-amine
SMILES	c1cc(cc(c1)C)C2CN(CCC2N)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)N
InChI	1/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3
InChI_3D	1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
AuxInfo	1/0/N:18,19,20,1,3,2,4,5,13,14,6,7,15,9,8,10,16,17,11,12,22,21,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4d7;s5;s7d11;;s13;;s8s15;s13s16;s9;;;s10s14s15;s17;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;/rC:4.2201,.2024,0;3.2344,.034,0;4.5662,1.1461,0;.8653,3.5117,0;.8697,4.5117,0;2.9373,1.7435,0;-.8698,3.5143,0;2.5912,.7997,0;3.9265,1.9215,0;0,3.0104,0;-.0001,5.0156,0;-.8743,4.5194,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.2708,2.8603,0;.8725,6.5117,0;-2.3871,6.3966,0;0,2.0104,0;1.1236,-1.3417,0;.0043,6.0155,0;-2.3885,5.3966,0;4.54,-.1819,0;3.0622,-.4355,0;5.0591,1.2303,0;1.298,3.261,0;1.3034,4.7604,0;2.6157,2.1263,0;-1.3024,3.2636,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;4.7403,2.6882,0;3.8014,3.0325,0;4.443,3.3297,0;.6244,6.9458,0;1.1206,6.0776,0;1.3066,6.7598,0;-1.8871,6.3959,0;-2.8871,6.3973,0;-2.3864,6.8966,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	DB07851_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p0.sdf