CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190072_p0_t0 (2532246)

Formula C₁₈H₂₂N₂O₄

MW 330.38

InChIKey LZEDSUIDZYIEKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.3156

PSA 59.08

MR 95.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.18808

PM7_Total_Energy_ev -4061.48228

PM7_Electronic_Energy_ev -31344.47463

PM7_Dipole_Debye 3.30593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 344.04

PM7_COSMO_Volue_cubic_ang 387.64

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.2208364874221096

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

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)CCC4=O

Canonical_SMILES O=C1CCC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2

InChI_3D 1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1

AuxInfo 1/0/N:1,2,11,12,3,4,9,10,13,14,18,15,16,17,5,6,7,8,20,19,21,22,23,24/E:(7,8)(17,18)(21,22)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;;s11;s11;;;s12s14;s15;s17;s7s8s16;s13s14s18;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;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;3.3115,.1055,0;3.0342,1.7014,0;4.1968,.5704,0;4.0253,1.5571,0;-.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;2.5912,.7997,0;0,2.0104,0;3.1703,-.8845,0;2.5682,2.5861,0;-.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;4.6779,.7066,0;4.3821,.106,0;4.0448,2.0567,0;4.5242,1.5903,0;-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;

Duplicates CHEMBL5190072_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.sdf

Formula	C₁₈H₂₂N₂O₄
MW	330.38
InChIKey	LZEDSUIDZYIEKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.3156
PSA	59.08
MR	95.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.18808
PM7_Total_Energy_ev	-4061.48228
PM7_Electronic_Energy_ev	-31344.47463
PM7_Dipole_Debye	3.30593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	344.04
PM7_COSMO_Volue_cubic_ang	387.64
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.2208364874221096
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]pyrrolidine-2,5-dione
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)CCC4=O
Canonical_SMILES	O=C1CCC(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2
InChI_3D	1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1
AuxInfo	1/0/N:1,2,11,12,3,4,9,10,13,14,18,15,16,17,5,6,7,8,20,19,21,22,23,24/E:(7,8)(17,18)(21,22)/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;;s11;s11;;;s12s14;s15;s17;s7s8s16;s13s14s18;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;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;3.3115,.1055,0;3.0342,1.7014,0;4.1968,.5704,0;4.0253,1.5571,0;-.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;2.5912,.7997,0;0,2.0104,0;3.1703,-.8845,0;2.5682,2.5861,0;-.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;4.6779,.7066,0;4.3821,.106,0;4.0448,2.0567,0;4.5242,1.5903,0;-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;
Duplicates	CHEMBL5190072_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t0.sdf