CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194493_p0_t0 (2537104)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey FJUDDUPAGIBKHN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.0472

PSA 71.11

MR 97.4747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.35619

PM7_Total_Energy_ev -4111.03419

PM7_Electronic_Energy_ev -31435.07512

PM7_Dipole_Debye 3.28779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 339.81

PM7_COSMO_Volue_cubic_ang 381.26

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -4.344

PM7_Electronigativity_ev 4.344

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 2.1526735112936346

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

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)CNC4=O

Canonical_SMILES O=C1NCC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,10,11,3,4,12,9,13,17,14,15,16,5,6,7,8,18,20,19,21,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;;;s11s13;s14;s16;s8s9;s7s8s15;s12s13s17;d7;d8;s5s14;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;/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;3.03,1.6998,0;3.3103,.1024,0;4.02,1.5582,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;4.1972,.5738,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-.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;4.0377,2.0579,0;4.5187,1.5939,0;-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;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;4.647,.3554,0;

Duplicates CHEMBL5194493_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	FJUDDUPAGIBKHN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.0472
PSA	71.11
MR	97.4747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.35619
PM7_Total_Energy_ev	-4111.03419
PM7_Electronic_Energy_ev	-31435.07512
PM7_Dipole_Debye	3.28779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	339.81
PM7_COSMO_Volue_cubic_ang	381.26
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-4.344
PM7_Electronigativity_ev	4.344
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	2.1526735112936346
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]imidazolidine-2,4-dione
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)CNC4=O
Canonical_SMILES	O=C1NCC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H21N3O4/c21-16-8-18-17(22)20(16)12-4-3-7-19(9-12)10-13-11-23-14-5-1-2-6-15(14)24-13/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,22)/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,10,11,3,4,12,9,13,17,14,15,16,5,6,7,8,18,20,19,21,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;;;s11s13;s14;s16;s8s9;s7s8s15;s12s13s17;d7;d8;s5s14;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;/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;3.03,1.6998,0;3.3103,.1024,0;4.02,1.5582,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;4.1972,.5738,0;2.5912,.7997,0;0,2.0104,0;2.5616,2.5833,0;3.1699,-.8877,0;-.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;4.0377,2.0579,0;4.5187,1.5939,0;-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;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;4.647,.3554,0;
Duplicates	CHEMBL5194493_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194493_p0_t0.sdf