CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09173_p7 (8806)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey QQOMYEQLWQJRKK-PZQOCXMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 4.71

logP 4.6789

PSA 24.75

MR 114.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.20207

PM7_Total_Energy_ev -3904.85574

PM7_Electronic_Energy_ev -33663.43706

PM7_Dipole_Debye 10.36796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.856

PM7_COSMO_Area_square_ang 406.35

PM7_COSMO_Volue_cubic_ang 465.13

PM7_Electron_Affinity_ev 3.856

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 7.713199813879287

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

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

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

InChI 1/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3/p+1/fC23H31N2O/h24H/q+1

InChI_3D 1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3/p+1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,21,7,8,9,10,20,14,15,23,16,17,11,12,18,13,24,25,26/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13;s19s21;s20;s16s17s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;-1.7718,4.1135,0;2.7506,-1.9356,0;3.3926,-2.7023,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09173_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	QQOMYEQLWQJRKK-PZQOCXMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	4.71
logP	4.6789
PSA	24.75
MR	114.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.20207
PM7_Total_Energy_ev	-3904.85574
PM7_Electronic_Energy_ev	-33663.43706
PM7_Dipole_Debye	10.36796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.856
PM7_COSMO_Area_square_ang	406.35
PM7_COSMO_Volue_cubic_ang	465.13
PM7_Electron_Affinity_ev	3.856
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	7.713199813879287
OPENEYE_Name	~{N}-phenyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]butanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CCC
Canonical_SMILES	CCCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3/p+1/fC23H31N2O/h24H/q+1
InChI_3D	1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,21,7,8,9,10,20,14,15,23,16,17,11,12,18,13,24,25,26/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13;s19s21;s20;s16s17s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;-1.7718,4.1135,0;2.7506,-1.9356,0;3.3926,-2.7023,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09173_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p7.sdf