CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100111_s0_p7 (116)

Formula C₂₄H₃₃N₂O₂

MW 381.54

InChIKey ZKHJYMVGYOEDCF-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 8

Unbranched_Chain 2

Chiral_Centers 3

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 4.27

logP 4.1597

PSA 33.98

MR 120.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.91184

PM7_Total_Energy_ev -4349.99425

PM7_Electronic_Energy_ev -39410.59091

PM7_Dipole_Debye 7.40099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 419.15

PM7_COSMO_Volue_cubic_ang 508.13

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.547

PM7_Electronigativity_ev 7.547

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 6.949391044411908

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

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

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

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

InChI_3D 1S/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/p+1/t19-,20-,23-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,22,14,23,15,16,17,24,11,12,18,13,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;;s11;s22;s13s20;s15s16s23;s12s13s18;d13;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;-4.2839,-.6515,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-3.9629,-.2682,0;-4.605,-1.0349,0;-4.6673,-.3305,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.3673,-2.2567,0;.3221,2.3928,0;

Duplicates CHEMBL100111_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.sdf

Formula	C₂₄H₃₃N₂O₂
MW	381.54
InChIKey	ZKHJYMVGYOEDCF-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	8
Unbranched_Chain	2
Chiral_Centers	3
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	4.27
logP	4.1597
PSA	33.98
MR	120.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.91184
PM7_Total_Energy_ev	-4349.99425
PM7_Electronic_Energy_ev	-39410.59091
PM7_Dipole_Debye	7.40099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	419.15
PM7_COSMO_Volue_cubic_ang	508.13
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.547
PM7_Electronigativity_ev	7.547
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	6.949391044411908
OPENEYE_Name	(2~{S})-2-methoxy-~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(C(C2)C)N(c3ccccc3)C(=O)C(C)OC
Canonical_SMILES	CO[C@H](C(=O)N([C@H]1CC[N@@H+](C[C@@H]1C)CCc1ccccc1)c1ccccc1)C
InChI	1/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/p+1/fC24H33N2O2/h25H/q+1
InChI_3D	1S/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/p+1/t19-,20-,23-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,22,14,23,15,16,17,24,11,12,18,13,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;;s11;s22;s13s20;s15s16s23;s12s13s18;d13;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;/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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;-4.2839,-.6515,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-3.9629,-.2682,0;-4.605,-1.0349,0;-4.6673,-.3305,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.3673,-2.2567,0;.3221,2.3928,0;
Duplicates	CHEMBL100111_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p7.sdf