CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07851_p7 (7344)

Formula C₂₀H₂₇N₂O₂

MW 327.45

InChIKey DQJXBZGPJVSWFI-CIQJWNJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.6816

PSA 49.34

MR 102.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.16185

PM7_Total_Energy_ev -3776.60492

PM7_Electronic_Energy_ev -30870.02834

PM7_Dipole_Debye 14.24728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev -3.309

PM7_COSMO_Area_square_ang 366.68

PM7_COSMO_Volue_cubic_ang 417.06

PM7_Electron_Affinity_ev 3.309

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -6.8055

PM7_Electronigativity_ev 6.8055

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 6.623027348777349

OPENEYE_Name [(1~{R},3~{R},4~{S})-1-(3,4-dimethoxyphenyl)-3-(m-tolyl)-4-piperidyl]ammonium

SMILES c1cc(cc(c1)C)C2CN(CCC2[NH3+])c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)[NH3+]

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/p+1/fC20H27N2O2/h21H/q+1

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/p+1/t17-,18-/m0/s1

AuxInfo 1/1/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/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates DB07851_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.sdf

Formula	C₂₀H₂₇N₂O₂
MW	327.45
InChIKey	DQJXBZGPJVSWFI-CIQJWNJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.6816
PSA	49.34
MR	102.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.16185
PM7_Total_Energy_ev	-3776.60492
PM7_Electronic_Energy_ev	-30870.02834
PM7_Dipole_Debye	14.24728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	-3.309
PM7_COSMO_Area_square_ang	366.68
PM7_COSMO_Volue_cubic_ang	417.06
PM7_Electron_Affinity_ev	3.309
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-6.8055
PM7_Electronigativity_ev	6.8055
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	6.623027348777349
OPENEYE_Name	[(1~{R},3~{R},4~{S})-1-(3,4-dimethoxyphenyl)-3-(m-tolyl)-4-piperidyl]ammonium
SMILES	c1cc(cc(c1)C)C2CN(CCC2[NH3+])c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)[NH3+]
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/p+1/fC20H27N2O2/h21H/q+1
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/p+1/t17-,18-/m0/s1
AuxInfo	1/1/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/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	DB07851_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07851_p7.sdf