CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194851_s0_p0 (2537497)

Formula C₁₈H₂₅N₃O₃

MW 331.41

InChIKey COQSLVGZWNDCBU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.9091

PSA 54.04

MR 102.082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.57139

PM7_Total_Energy_ev -3992.65883

PM7_Electronic_Energy_ev -31988.92064

PM7_Dipole_Debye 4.0966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 350.38

PM7_COSMO_Volue_cubic_ang 399.9

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.9968181716584712

OPENEYE_Name (5~{R})-1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-5-methyl-imidazolidin-2-one

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)NCC4C

Canonical_SMILES C[C@@H]1CNC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/t13-,14+,15+/m1/s1

AuxInfo 1/1/N:17,1,2,8,9,3,4,10,12,11,18,13,15,14,16,5,6,7,19,21,20,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s9s11;s12;s13;s15;s16;s7s12;s7s14s15;s10s11s18;d7;s5s13;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;2.2954,1.5717,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.458,.441,0;.3422,5.7061,0;.8675,.4975,0;2.5726,-.024,0;0,4.7604,0;3.5467,-1.4778,0;0,3.0104,0;3.2866,1.4276,0;1.8525,.6702,0;0,2.0104,0;1.8293,2.4565,0;-.3054,6.4781,0;-.9898,4.5868,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9391,.5772,0;3.6433,-.0234,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;2.1893,-.3449,0;.4925,4.674,0;3.1313,-1.7561,0;3.9621,-1.1995,0;3.825,-1.8932,0;.5,3.0104,0;-.5,3.0104,0;3.6352,1.786,0;

Duplicates CHEMBL5194851_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.sdf

Formula	C₁₈H₂₅N₃O₃
MW	331.41
InChIKey	COQSLVGZWNDCBU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.9091
PSA	54.04
MR	102.082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.57139
PM7_Total_Energy_ev	-3992.65883
PM7_Electronic_Energy_ev	-31988.92064
PM7_Dipole_Debye	4.0966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	350.38
PM7_COSMO_Volue_cubic_ang	399.9
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.9968181716584712
OPENEYE_Name	(5~{R})-1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-5-methyl-imidazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)NCC4C
Canonical_SMILES	C[C@@H]1CNC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/t13-,14+,15+/m1/s1
AuxInfo	1/1/N:17,1,2,8,9,3,4,10,12,11,18,13,15,14,16,5,6,7,19,21,20,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s9s11;s12;s13;s15;s16;s7s12;s7s14s15;s10s11s18;d7;s5s13;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;2.2954,1.5717,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.458,.441,0;.3422,5.7061,0;.8675,.4975,0;2.5726,-.024,0;0,4.7604,0;3.5467,-1.4778,0;0,3.0104,0;3.2866,1.4276,0;1.8525,.6702,0;0,2.0104,0;1.8293,2.4565,0;-.3054,6.4781,0;-.9898,4.5868,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9391,.5772,0;3.6433,-.0234,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;2.1893,-.3449,0;.4925,4.674,0;3.1313,-1.7561,0;3.9621,-1.1995,0;3.825,-1.8932,0;.5,3.0104,0;-.5,3.0104,0;3.6352,1.786,0;
Duplicates	CHEMBL5194851_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p0.sdf