CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104816_s0_p0_t0 (5014)

Formula C₂₅H₃₀ClN₃O₂

MW 439.98

InChIKey RYWMKHFUOARCRL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.8382

PSA 52.65

MR 135.489

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.26536

PM7_Total_Energy_ev -4892.20802

PM7_Electronic_Energy_ev -45726.68947

PM7_Dipole_Debye 2.23821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 427

PM7_COSMO_Volue_cubic_ang 547.9

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.1825845511482256

OPENEYE_Name (5~{R})-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]-5-methyl-imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)C

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)C)CCN1CC[C@H](CC1)c1ccccc1

InChI 1/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/t18-,22+/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,24,20,10,19,11,25,12,13,14,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s15;s16;s10s15s16;s13;s20;;s22;;s11s22s24;s14s20;s13s14s24;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.2513,5.8757,0;-3.7552,5.0103,0;-2.2539,4.1406,0;1.1236,-1.3417,0;-1.75,5.0104,0;-3.259,4.1361,0;.8108,7.5981,0;-.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.5004,8.5487,0;.3219,10.2896,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;-.4999,8.5533,0;0,7.0104,0;0,2.0104,0;1.7619,7.2892,0;-1.762,7.289,0;-3.7603,3.2708,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.0006,6.3084,0;-4.2552,5.0125,0;-2.0032,3.708,0;-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;.9895,8.6524,0;.8193,10.3406,0;-.1755,10.2386,0;.2709,10.787,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.7927,8.9586,0;

Duplicates CHEMBL104816_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.sdf

Formula	C₂₅H₃₀ClN₃O₂
MW	439.98
InChIKey	RYWMKHFUOARCRL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.8382
PSA	52.65
MR	135.489
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.26536
PM7_Total_Energy_ev	-4892.20802
PM7_Electronic_Energy_ev	-45726.68947
PM7_Dipole_Debye	2.23821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	427
PM7_COSMO_Volue_cubic_ang	547.9
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.1825845511482256
OPENEYE_Name	(5~{R})-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]-5-methyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)C
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)C)CCN1CC[C@H](CC1)c1ccccc1
InChI	1/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H30ClN3O2/c1-18-24(30)29(25(31)27-18)17-22(21-8-5-9-23(26)16-21)12-15-28-13-10-20(11-14-28)19-6-3-2-4-7-19/h2-9,16,18,20,22H,10-15,17H2,1H3,(H,27,31)/t18-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,15,16,22,17,18,23,9,24,20,10,19,11,25,12,13,14,31,26,28,27,29,30/E:(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s15;s16;s10s15s16;s13;s20;;s22;;s11s22s24;s14s20;s13s14s24;s17s18s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.2513,5.8757,0;-3.7552,5.0103,0;-2.2539,4.1406,0;1.1236,-1.3417,0;-1.75,5.0104,0;-3.259,4.1361,0;.8108,7.5981,0;-.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.5004,8.5487,0;.3219,10.2896,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;-.4999,8.5533,0;0,7.0104,0;0,2.0104,0;1.7619,7.2892,0;-1.762,7.289,0;-3.7603,3.2708,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.0006,6.3084,0;-4.2552,5.0125,0;-2.0032,3.708,0;-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;.9895,8.6524,0;.8193,10.3406,0;-.1755,10.2386,0;.2709,10.787,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.7927,8.9586,0;
Duplicates	CHEMBL104816_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104816_s0_p0_t0.sdf