CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195174_s0 (2537856)

Formula C₂₀H₂₅N₃O₇

MW 419.43

InChIKey RPYMUKUTWBEVRQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.519

PSA 123.27

MR 112.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.64204

PM7_Total_Energy_ev -5419.25098

PM7_Electronic_Energy_ev -46606.52037

PM7_Dipole_Debye 5.49026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 402.58

PM7_COSMO_Volue_cubic_ang 494.51

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 3.3347648881703047

OPENEYE_Name 2-[(3~{R})-2,6-dioxo-3-piperidyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]isoindoline-1,3-dione

SMILES c1cc2c(c(c1)NCCOCCOCCOC)C(=O)N(C2=O)C3C(=O)NC(=O)CC3

Canonical_SMILES COCCOCCOCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C20H25N3O7/c1-28-9-10-30-12-11-29-8-7-21-14-4-2-3-13-17(14)20(27)23(19(13)26)15-5-6-16(24)22-18(15)25/h2-4,15,21H,5-12H2,1H3,(H,22,24,25)/f/h22H

InChI_3D 1S/C20H25N3O7/c1-28-9-10-30-12-11-29-8-7-21-14-4-2-3-13-17(14)20(27)23(19(13)26)15-5-6-16(24)22-18(15)25/h2-4,15,21H,5-12H2,1H3,(H,22,24,25)/t15-/m1/s1

AuxInfo 1/1/N:14,1,2,3,12,11,15,16,17,18,19,20,4,6,13,9,5,10,7,8,23,21,22,26,27,24,25,28,29,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s9;s11;s10s12;;;s15;;s17;;s19;s9s10;s7s8s13;s6s15;d7;d8;d9;d10;s14s17;s16s19;s18s20;s1;s2;s3;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-7.7956,-7.4988,0;.0011,-3.0032,0;-.8652,-3.5027,0;-6.063,-6.4998,0;-5.1967,-6.0003,0;-2.5978,-4.5017,0;-3.4641,-5.0013,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-6.9293,-6.9993,0;-1.7315,-4.0022,0;-4.3304,-5.5008,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-8.0454,-7.0657,0;-7.5459,-7.932,0;-8.2288,-7.7486,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-4.947,-6.4334,0;-5.4465,-5.5671,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;7.2238,-.3724,0;1.3003,-2.7539,0;

Duplicates CHEMBL5195174_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.sdf

Formula	C₂₀H₂₅N₃O₇
MW	419.43
InChIKey	RPYMUKUTWBEVRQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.519
PSA	123.27
MR	112.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.64204
PM7_Total_Energy_ev	-5419.25098
PM7_Electronic_Energy_ev	-46606.52037
PM7_Dipole_Debye	5.49026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	402.58
PM7_COSMO_Volue_cubic_ang	494.51
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	3.3347648881703047
OPENEYE_Name	2-[(3~{R})-2,6-dioxo-3-piperidyl]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]isoindoline-1,3-dione
SMILES	c1cc2c(c(c1)NCCOCCOCCOC)C(=O)N(C2=O)C3C(=O)NC(=O)CC3
Canonical_SMILES	COCCOCCOCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C20H25N3O7/c1-28-9-10-30-12-11-29-8-7-21-14-4-2-3-13-17(14)20(27)23(19(13)26)15-5-6-16(24)22-18(15)25/h2-4,15,21H,5-12H2,1H3,(H,22,24,25)/f/h22H
InChI_3D	1S/C20H25N3O7/c1-28-9-10-30-12-11-29-8-7-21-14-4-2-3-13-17(14)20(27)23(19(13)26)15-5-6-16(24)22-18(15)25/h2-4,15,21H,5-12H2,1H3,(H,22,24,25)/t15-/m1/s1
AuxInfo	1/1/N:14,1,2,3,12,11,15,16,17,18,19,20,4,6,13,9,5,10,7,8,23,21,22,26,27,24,25,28,29,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;;s9;s11;s10s12;;;s15;;s17;;s19;s9s10;s7s8s13;s6s15;d7;d8;d9;d10;s14s17;s16s19;s18s20;s1;s2;s3;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;-7.7956,-7.4988,0;.0011,-3.0032,0;-.8652,-3.5027,0;-6.063,-6.4998,0;-5.1967,-6.0003,0;-2.5978,-4.5017,0;-3.4641,-5.0013,0;6.7536,-.2023,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-6.9293,-6.9993,0;-1.7315,-4.0022,0;-4.3304,-5.5008,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;-8.0454,-7.0657,0;-7.5459,-7.932,0;-8.2288,-7.7486,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;-6.3128,-6.0666,0;-5.8133,-6.9329,0;-4.947,-6.4334,0;-5.4465,-5.5671,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;7.2238,-.3724,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5195174_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195174_s0.sdf