CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110949_s0 (11857)

Formula C₂₃H₂₆N₂O₅

MW 410.47

InChIKey XIMOSWSBTHUBTM-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.1151

PSA 98.93

MR 115.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.42284

PM7_Total_Energy_ev -5024.65122

PM7_Electronic_Energy_ev -43482.64801

PM7_Dipole_Debye 4.58363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 431.97

PM7_COSMO_Volue_cubic_ang 494.71

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.401018788039164

OPENEYE_Name (3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(3,4-dipropoxyphenyl)propanamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OCCC)OCCC)CC(=O)N

Canonical_SMILES CCCOc1cc(ccc1OCCC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N

InChI 1/C23H26N2O5/c1-3-11-29-19-10-9-15(13-20(19)30-12-4-2)18(14-21(24)26)25-22(27)16-7-5-6-8-17(16)23(25)28/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H2,24,26)/f/h24H2

InChI_3D 1S/C23H26N2O5/c1-3-11-29-19-10-9-15(13-20(19)30-12-4-2)18(14-21(24)26)25-22(27)16-7-5-6-8-17(16)23(25)28/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H2,24,26)/t18-/m0/s1

AuxInfo 1/1/N:16,17,19,20,1,2,3,4,5,6,21,22,7,18,10,8,9,23,11,12,15,13,14,25,24,28,26,27,29,30/E:(5,6)(7,8)(16,17)(22,23)(27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s15;s16;s17;s19;s20;s10s18;s13s14s23;s15;d13;d14;d15;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;9.7796,-3.1122,0;10.2959,1.232,0;4.2859,-1.5035,0;9.2834,-2.244,0;9.2959,1.2334,0;8.7872,-1.3758,0;8.2959,1.2348,0;4.2858,-.5035,0;3.2858,-.5036,0;5.152,-3.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;10.2137,-2.864,0;9.3456,-3.3603,0;10.0278,-3.5463,0;10.2953,.732,0;10.2966,1.732,0;10.7959,1.2313,0;3.7859,-1.5036,0;4.7859,-1.5035,0;8.8493,-2.4921,0;9.7175,-1.9958,0;9.2966,1.7334,0;9.2953,.7334,0;9.2213,-1.1277,0;8.3531,-1.6239,0;8.2966,1.7348,0;8.2953,.7348,0;4.2858,-.0035,0;5.585,-2.7535,0;5.152,-3.5035,0;

Duplicates CHEMBL110949_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.sdf

Formula	C₂₃H₂₆N₂O₅
MW	410.47
InChIKey	XIMOSWSBTHUBTM-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.1151
PSA	98.93
MR	115.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.42284
PM7_Total_Energy_ev	-5024.65122
PM7_Electronic_Energy_ev	-43482.64801
PM7_Dipole_Debye	4.58363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	431.97
PM7_COSMO_Volue_cubic_ang	494.71
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.401018788039164
OPENEYE_Name	(3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(3,4-dipropoxyphenyl)propanamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OCCC)OCCC)CC(=O)N
Canonical_SMILES	CCCOc1cc(ccc1OCCC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N
InChI	1/C23H26N2O5/c1-3-11-29-19-10-9-15(13-20(19)30-12-4-2)18(14-21(24)26)25-22(27)16-7-5-6-8-17(16)23(25)28/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H2,24,26)/f/h24H2
InChI_3D	1S/C23H26N2O5/c1-3-11-29-19-10-9-15(13-20(19)30-12-4-2)18(14-21(24)26)25-22(27)16-7-5-6-8-17(16)23(25)28/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H2,24,26)/t18-/m0/s1
AuxInfo	1/1/N:16,17,19,20,1,2,3,4,5,6,21,22,7,18,10,8,9,23,11,12,15,13,14,25,24,28,26,27,29,30/E:(5,6)(7,8)(16,17)(22,23)(27,28)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s15;s16;s17;s19;s20;s10s18;s13s14s23;s15;d13;d14;d15;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;9.7796,-3.1122,0;10.2959,1.232,0;4.2859,-1.5035,0;9.2834,-2.244,0;9.2959,1.2334,0;8.7872,-1.3758,0;8.2959,1.2348,0;4.2858,-.5035,0;3.2858,-.5036,0;5.152,-3.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;10.2137,-2.864,0;9.3456,-3.3603,0;10.0278,-3.5463,0;10.2953,.732,0;10.2966,1.732,0;10.7959,1.2313,0;3.7859,-1.5036,0;4.7859,-1.5035,0;8.8493,-2.4921,0;9.7175,-1.9958,0;9.2966,1.7334,0;9.2953,.7334,0;9.2213,-1.1277,0;8.3531,-1.6239,0;8.2966,1.7348,0;8.2953,.7348,0;4.2858,-.0035,0;5.585,-2.7535,0;5.152,-3.5035,0;
Duplicates	CHEMBL110949_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110949_s0.sdf