CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09169_p7 (8798)

Formula C₂₅H₃₃N₂O

MW 377.55

InChIKey BZXKQFFMDLTPJL-FFMYYJJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.091

PSA 24.75

MR 123.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.81655

PM7_Total_Energy_ev -4177.3358

PM7_Electronic_Energy_ev -38479.2421

PM7_Dipole_Debye 5.50335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.733

PM7_LUMO_Energy_ev -3.438

PM7_COSMO_Area_square_ang 422.77

PM7_COSMO_Volue_cubic_ang 509.26

PM7_Electron_Affinity_ev 3.438

PM7_Ionization_Energy_ev 11.733

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -7.5855

PM7_Electronigativity_ev 7.5855

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 6.936685985533454

OPENEYE_Name ~{N}-[(1~{R},3~{S},4~{R})-3-allyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(C(C2)CC=C)N(c3ccccc3)C(=O)CC

Canonical_SMILES C=CC[C@H]1C[N@H+](CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC

InChI 1/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/p+1/fC25H33N2O/h26H/q+1

InChI_3D 1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/p+1/t22-,24+/m0/s1

AuxInfo 1/1/N:13,21,14,24,1,2,3,4,5,6,23,7,8,9,10,22,16,25,17,18,11,19,12,20,15,26,27,28/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s16;;s18;s16s19;;s11;s14s19;s15s21;s22;s17s18s25;s12s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;3.9191,1.9118,0;3.5762,.9724,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.9111,-2.1273,0;-1.7718,4.1135,0;2.5912,.7997,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;3.5981,2.2951,0;4.4116,1.9981,0;3.8972,.5891,0;-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;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.6776,.3072,0;2.5049,1.2922,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09169_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.sdf

Formula	C₂₅H₃₃N₂O
MW	377.55
InChIKey	BZXKQFFMDLTPJL-FFMYYJJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.091
PSA	24.75
MR	123.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.81655
PM7_Total_Energy_ev	-4177.3358
PM7_Electronic_Energy_ev	-38479.2421
PM7_Dipole_Debye	5.50335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.733
PM7_LUMO_Energy_ev	-3.438
PM7_COSMO_Area_square_ang	422.77
PM7_COSMO_Volue_cubic_ang	509.26
PM7_Electron_Affinity_ev	3.438
PM7_Ionization_Energy_ev	11.733
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-7.5855
PM7_Electronigativity_ev	7.5855
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	6.936685985533454
OPENEYE_Name	~{N}-[(1~{R},3~{S},4~{R})-3-allyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(C(C2)CC=C)N(c3ccccc3)C(=O)CC
Canonical_SMILES	C=CC[C@H]1C[N@H+](CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC
InChI	1/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/p+1/fC25H33N2O/h26H/q+1
InChI_3D	1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/p+1/t22-,24+/m0/s1
AuxInfo	1/1/N:13,21,14,24,1,2,3,4,5,6,23,7,8,9,10,22,16,25,17,18,11,19,12,20,15,26,27,28/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s16;;s18;s16s19;;s11;s14s19;s15s21;s22;s17s18s25;s12s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;-.6475,-4.299,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.2918,-3.5342,0;.338,-4.1292,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.9471,-2.59,0;.6827,-3.185,0;-2.4161,4.8783,0;.0419,-2.4105,0;3.9191,1.9118,0;3.5762,.9724,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.9111,-2.1273,0;-1.7718,4.1135,0;2.5912,.7997,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-4.0335,6.7982,0;-.819,-4.7687,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.7842,-3.6213,0;.6585,-4.513,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;3.5981,2.2951,0;4.4116,1.9981,0;3.8972,.5891,0;-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;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.6776,.3072,0;2.5049,1.2922,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09169_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p7.sdf