CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09179_p7 (8816)

Formula C₂₄H₃₃N₂O₂

MW 381.54

InChIKey GARXJOUQUSNOGK-AGSXRRJRNA-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 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.3054

PSA 33.98

MR 120.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.79859

PM7_Total_Energy_ev -4349.93055

PM7_Electronic_Energy_ev -39760.23281

PM7_Dipole_Debye 6.37024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.889

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 501.74

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 11.889

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -7.674

PM7_Electronigativity_ev 7.674

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 6.985797864768683

OPENEYE_Name ~{N}-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)(COC)N(c3ccccc3)C(=O)CC

Canonical_SMILES COC[C@@]1(CC[N@@H+](CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC

InChI 1/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1

InChI_3D 1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,24,16,17,23,11,12,13,18,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s18;s21;s16s17s24;s12s13s18;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-4.8275,-.6923,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-2.4161,4.8783,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;-4.0335,6.7982,0;-5.32,-.6059,0;-2.558,7.0647,0;-4.5467,5.3894,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-1.5878,5.9148,0;-3.5781,4.238,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09179_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.sdf

Formula	C₂₄H₃₃N₂O₂
MW	381.54
InChIKey	GARXJOUQUSNOGK-AGSXRRJRNA-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	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.3054
PSA	33.98
MR	120.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.79859
PM7_Total_Energy_ev	-4349.93055
PM7_Electronic_Energy_ev	-39760.23281
PM7_Dipole_Debye	6.37024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.889
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	501.74
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	11.889
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-7.674
PM7_Electronigativity_ev	7.674
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	6.985797864768683
OPENEYE_Name	~{N}-[4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)(COC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	COC[C@@]1(CC[N@@H+](CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC
InChI	1/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3/p+1/fC24H33N2O2/h25H/q+1
InChI_3D	1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,24,16,17,23,11,12,13,18,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s18;s21;s16s17s24;s12s13s18;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-4.8275,-.6923,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-2.4161,4.8783,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;-4.0335,6.7982,0;-5.32,-.6059,0;-2.558,7.0647,0;-4.5467,5.3894,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-1.5878,5.9148,0;-3.5781,4.238,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09179_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p7.sdf