CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186423_p7 (2528276)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey QOHQCOIBQCEEGL-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 2

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 4.28

logP 4.2844

PSA 24.75

MR 112.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.37509

PM7_Total_Energy_ev -3905.39018

PM7_Electronic_Energy_ev -33938.80669

PM7_Dipole_Debye 5.27016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.066

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 469.34

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 12.066

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -7.7505

PM7_Electronigativity_ev 7.7505

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 6.959825078206465

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccccc3

Canonical_SMILES CCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1

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

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

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,14,15,23,16,17,21,11,12,18,13,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s16s17s23;s13s18s21;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;5.0737,-.6491,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.7335,-1.5895,0;4.4339,.1195,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.7434,-1.7631,0;3.4438,-.0541,0;-2.4161,4.8783,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.0335,6.7982,0;5.5662,-.5627,0;-2.558,7.0647,0;-4.5467,5.3894,0;5.0551,-1.9723,0;4.606,.5889,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5186423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	QOHQCOIBQCEEGL-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	2
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	4.28
logP	4.2844
PSA	24.75
MR	112.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.37509
PM7_Total_Energy_ev	-3905.39018
PM7_Electronic_Energy_ev	-33938.80669
PM7_Dipole_Debye	5.27016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.066
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	469.34
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	12.066
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-7.7505
PM7_Electronigativity_ev	7.7505
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	6.959825078206465
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)Cc3ccccc3
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1
InChI	1/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3/p+1/fC23H31N2O/h24H/q+1
InChI_3D	1S/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,14,15,23,16,17,21,11,12,18,13,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s16s17s23;s13s18s21;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;5.0737,-.6491,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.7335,-1.5895,0;4.4339,.1195,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.7434,-1.7631,0;3.4438,-.0541,0;-2.4161,4.8783,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.0335,6.7982,0;5.5662,-.5627,0;-2.558,7.0647,0;-4.5467,5.3894,0;5.0551,-1.9723,0;4.606,.5889,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5186423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p7.sdf