CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188409_p7 (2530385)

Formula C₂₄H₃₃N₂O

MW 365.54

InChIKey QANKPCFFLUNJJN-ZTNHEBGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

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 4.36

logP 4.3269

PSA 24.75

MR 117.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.79679

PM7_Total_Energy_ev -4055.40485

PM7_Electronic_Energy_ev -35292.46738

PM7_Dipole_Debye 7.01139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.608

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 426.82

PM7_COSMO_Volue_cubic_ang 492.89

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.608

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -7.5425

PM7_Electronigativity_ev 7.5425

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 6.996594053621941

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)CCc3ccccc3

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

InChI 1/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3/p+1/fC24H33N2O/h25H/q+1

InChI_3D 1S/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3/p+1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s21;s16s17s23;s13s18s24;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;s24;s25;/rC:-3.7114,6.4158,0;6.0587,-.4764,0;-2.7274,6.5943,0;-4.0543,5.4764,0;5.7185,-1.4168,0;5.4189,.2922,0;-2.0798,5.8255,0;-3.4067,4.7077,0;4.7284,-1.5904,0;4.4288,.1186,0;-2.4161,4.8783,0;4.0785,-.8236,0;.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;3.0935,-.9963,0;-.2043,-2.4537,0;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.0335,6.7982,0;6.5512,-.39,0;-2.558,7.0647,0;-4.5467,5.3894,0;6.0401,-1.7996,0;5.591,.7616,0;-1.5878,5.9148,0;-3.5781,4.238,0;4.5583,-2.0606,0;4.1089,.5028,0;-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;3.1799,-1.4888,0;3.0072,-.5038,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;

Duplicates CHEMBL5188409_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.sdf

Formula	C₂₄H₃₃N₂O
MW	365.54
InChIKey	QANKPCFFLUNJJN-ZTNHEBGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
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	4.36
logP	4.3269
PSA	24.75
MR	117.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.79679
PM7_Total_Energy_ev	-4055.40485
PM7_Electronic_Energy_ev	-35292.46738
PM7_Dipole_Debye	7.01139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.608
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	426.82
PM7_COSMO_Volue_cubic_ang	492.89
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.608
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-7.5425
PM7_Electronigativity_ev	7.5425
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	6.996594053621941
OPENEYE_Name	~{N}-(2-phenylethyl)-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)CCc3ccccc3
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)CCc1ccccc1
InChI	1/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3/p+1/fC24H33N2O/h25H/q+1
InChI_3D	1S/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s21;s16s17s23;s13s18s24;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;s24;s25;/rC:-3.7114,6.4158,0;6.0587,-.4764,0;-2.7274,6.5943,0;-4.0543,5.4764,0;5.7185,-1.4168,0;5.4189,.2922,0;-2.0798,5.8255,0;-3.4067,4.7077,0;4.7284,-1.5904,0;4.4288,.1186,0;-2.4161,4.8783,0;4.0785,-.8236,0;.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;3.0935,-.9963,0;-.2043,-2.4537,0;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.0335,6.7982,0;6.5512,-.39,0;-2.558,7.0647,0;-4.5467,5.3894,0;6.0401,-1.7996,0;5.591,.7616,0;-1.5878,5.9148,0;-3.5781,4.238,0;4.5583,-2.0606,0;4.1089,.5028,0;-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;3.1799,-1.4888,0;3.0072,-.5038,0;-.118,-2.9462,0;-.2907,-1.9612,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;
Duplicates	CHEMBL5188409_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p7.sdf