CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101511 (1602)

Formula C₂₄H₂₄N₂O₂

MW 372.47

InChIKey CWCMQMFRBIVVDN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.3613

PSA 41.57

MR 118.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.35469

PM7_Total_Energy_ev -4234.27799

PM7_Electronic_Energy_ev -35601.44047

PM7_Dipole_Debye 3.85422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 401.78

PM7_COSMO_Volue_cubic_ang 460.88

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.2073743702401876

OPENEYE_Name (4~{R},5~{R})-5-(4-methoxyphenyl)-1-phenyl-4-(2-phenylethyl)imidazolidin-2-one

SMILES c1ccc(cc1)CCC2C(N(C(=O)N2)c3ccccc3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N1c1ccccc1

InChI 1/C24H24N2O2/c1-28-21-15-13-19(14-16-21)23-22(17-12-18-8-4-2-5-9-18)25-24(27)26(23)20-10-6-3-7-11-20/h2-11,13-16,22-23H,12,17H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H24N2O2/c1-28-21-15-13-19(14-16-21)23-22(17-12-18-8-4-2-5-9-18)25-24(27)26(23)20-10-6-3-7-11-20/h2-11,13-16,22-23H,12,17H2,1H3,(H,25,27)/t22-,23-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,9,10,11,12,23,7,8,13,14,24,16,15,17,18,21,20,19,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;s20;;s16;s21s23;s19s21;s17s19s20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-3.1937,5.9365,0;2.7681,-2.4375,0;-2.1937,5.9408,0;-3.695,5.0712,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-2.3781,.3855,0;-2.0203,-1.3123,0;-1.6898,5.071,0;-3.1912,4.2014,0;1.1838,-1.7299,0;2.5886,-.7117,0;-3.3617,.1782,0;-3.004,-1.5195,0;-1.7124,-.3608,0;-2.186,4.1969,0;1.5883,-.8097,0;-3.6796,-.7753,0;1.3131,.9519,0;;-.3065,.9519,0;-5.3259,-.2372,0;-1.6848,3.3315,0;-1.1836,2.4662,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-4.6581,-.9815,0;-3.4443,6.3692,0;3.0615,-2.8423,0;-1.9449,6.3745,0;-4.195,5.0712,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-2.222,.8605,0;-1.6859,-1.6839,0;-1.1898,5.0732,0;-3.4418,3.7688,0;.6866,-1.783,0;2.7939,-.2557,0;-3.6945,.5514,0;-3.1579,-1.9952,0;.0518,-.4973,0;-.7634,.7488,0;-4.9538,.0967,0;-5.6981,-.5711,0;-5.6598,.135,0;-1.2522,3.5821,0;-2.1175,3.0809,0;-1.6163,2.2156,0;-.751,2.7168,0;.4999,2.0426,0;

Duplicates CHEMBL101511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.sdf

Formula	C₂₄H₂₄N₂O₂
MW	372.47
InChIKey	CWCMQMFRBIVVDN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.3613
PSA	41.57
MR	118.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.35469
PM7_Total_Energy_ev	-4234.27799
PM7_Electronic_Energy_ev	-35601.44047
PM7_Dipole_Debye	3.85422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	401.78
PM7_COSMO_Volue_cubic_ang	460.88
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.2073743702401876
OPENEYE_Name	(4~{R},5~{R})-5-(4-methoxyphenyl)-1-phenyl-4-(2-phenylethyl)imidazolidin-2-one
SMILES	c1ccc(cc1)CCC2C(N(C(=O)N2)c3ccccc3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N1c1ccccc1
InChI	1/C24H24N2O2/c1-28-21-15-13-19(14-16-21)23-22(17-12-18-8-4-2-5-9-18)25-24(27)26(23)20-10-6-3-7-11-20/h2-11,13-16,22-23H,12,17H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H24N2O2/c1-28-21-15-13-19(14-16-21)23-22(17-12-18-8-4-2-5-9-18)25-24(27)26(23)20-10-6-3-7-11-20/h2-11,13-16,22-23H,12,17H2,1H3,(H,25,27)/t22-,23-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,9,10,11,12,23,7,8,13,14,24,16,15,17,18,21,20,19,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;s20;;s16;s21s23;s19s21;s17s19s20;d19;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-3.1937,5.9365,0;2.7681,-2.4375,0;-2.1937,5.9408,0;-3.695,5.0712,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-2.3781,.3855,0;-2.0203,-1.3123,0;-1.6898,5.071,0;-3.1912,4.2014,0;1.1838,-1.7299,0;2.5886,-.7117,0;-3.3617,.1782,0;-3.004,-1.5195,0;-1.7124,-.3608,0;-2.186,4.1969,0;1.5883,-.8097,0;-3.6796,-.7753,0;1.3131,.9519,0;;-.3065,.9519,0;-5.3259,-.2372,0;-1.6848,3.3315,0;-1.1836,2.4662,0;.5007,1.5426,0;1.0014,0,0;2.2646,1.2597,0;-4.6581,-.9815,0;-3.4443,6.3692,0;3.0615,-2.8423,0;-1.9449,6.3745,0;-4.195,5.0712,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-2.222,.8605,0;-1.6859,-1.6839,0;-1.1898,5.0732,0;-3.4418,3.7688,0;.6866,-1.783,0;2.7939,-.2557,0;-3.6945,.5514,0;-3.1579,-1.9952,0;.0518,-.4973,0;-.7634,.7488,0;-4.9538,.0967,0;-5.6981,-.5711,0;-5.6598,.135,0;-1.2522,3.5821,0;-2.1175,3.0809,0;-1.6163,2.2156,0;-.751,2.7168,0;.4999,2.0426,0;
Duplicates	CHEMBL101511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101511.sdf