CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109264_s0 (9945)

Formula C₂₆H₂₄N₂O₅

MW 444.49

InChIKey JWEDWYXWMXOFMA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.0764

PSA 84.94

MR 126.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.51986

PM7_Total_Energy_ev -5365.1648

PM7_Electronic_Energy_ev -49973.83579

PM7_Dipole_Debye 5.00189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 407.12

PM7_COSMO_Volue_cubic_ang 528.94

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 3.497928677615744

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

SMILES c1ccc(cc1)CNC(=O)CC(c2ccc(c(c2)OC)OC)N3C(=O)c4ccccc4C3=O

Canonical_SMILES COc1ccc(cc1OC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)NCc1ccccc1

InChI 1/C26H24N2O5/c1-32-22-13-12-18(14-23(22)33-2)21(15-24(29)27-16-17-8-4-3-5-9-17)28-25(30)19-10-6-7-11-20(19)26(28)31/h3-14,21H,15-16H2,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H24N2O5/c1-32-22-13-12-18(14-23(22)33-2)21(15-24(29)27-16-17-8-4-3-5-9-17)28-25(30)19-10-6-7-11-20(19)26(28)31/h3-14,21H,15-16H2,1-2H3,(H,27,29)/t21-/m0/s1

AuxInfo 1/1/N:22,23,1,4,5,2,3,8,9,6,7,10,11,12,25,24,15,16,13,14,26,17,18,21,19,20,28,27,31,29,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(19,20)(25,26)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s10d12;s11;s12d17;s13;s14;;;;s15;s21;s16s25;s19s20s26;s21s24;d19;d20;d21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:5.1522,-7.0139,0;;0,-1.0058,0;4.2847,-6.5164,0;6.0197,-6.5163,0;.868,.5079,0;.868,-1.5037,0;4.2846,-5.5112,0;6.0196,-5.5111,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.1521,-5.0035,0;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;8.7872,-1.3758,0;8.2959,1.2348,0;5.152,-4.0035,0;4.2859,-1.5035,0;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;5.1522,-7.5139,0;-.4337,.2487,0;-.4327,-1.2564,0;3.852,-6.7671,0;6.4523,-6.7669,0;.868,1.0079,0;.8677,-2.0037,0;3.8509,-5.2625,0;6.4534,-5.2624,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;8.2953,.7348,0;8.2966,1.7348,0;8.7959,1.2341,0;4.652,-4.0035,0;5.652,-4.0035,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;5.585,-2.7535,0;

Duplicates CHEMBL109264_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.sdf

Formula	C₂₆H₂₄N₂O₅
MW	444.49
InChIKey	JWEDWYXWMXOFMA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.0764
PSA	84.94
MR	126.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.51986
PM7_Total_Energy_ev	-5365.1648
PM7_Electronic_Energy_ev	-49973.83579
PM7_Dipole_Debye	5.00189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	407.12
PM7_COSMO_Volue_cubic_ang	528.94
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	3.497928677615744
OPENEYE_Name	(3~{S})-~{N}-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindolin-2-yl)propanamide
SMILES	c1ccc(cc1)CNC(=O)CC(c2ccc(c(c2)OC)OC)N3C(=O)c4ccccc4C3=O
Canonical_SMILES	COc1ccc(cc1OC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)NCc1ccccc1
InChI	1/C26H24N2O5/c1-32-22-13-12-18(14-23(22)33-2)21(15-24(29)27-16-17-8-4-3-5-9-17)28-25(30)19-10-6-7-11-20(19)26(28)31/h3-14,21H,15-16H2,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H24N2O5/c1-32-22-13-12-18(14-23(22)33-2)21(15-24(29)27-16-17-8-4-3-5-9-17)28-25(30)19-10-6-7-11-20(19)26(28)31/h3-14,21H,15-16H2,1-2H3,(H,27,29)/t21-/m0/s1
AuxInfo	1/1/N:22,23,1,4,5,2,3,8,9,6,7,10,11,12,25,24,15,16,13,14,26,17,18,21,19,20,28,27,31,29,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(19,20)(25,26)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s10d12;s11;s12d17;s13;s14;;;;s15;s21;s16s25;s19s20s26;s21s24;d19;d20;d21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:5.1522,-7.0139,0;;0,-1.0058,0;4.2847,-6.5164,0;6.0197,-6.5163,0;.868,.5079,0;.868,-1.5037,0;4.2846,-5.5112,0;6.0196,-5.5111,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.1521,-5.0035,0;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;8.7872,-1.3758,0;8.2959,1.2348,0;5.152,-4.0035,0;4.2859,-1.5035,0;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;5.1522,-7.5139,0;-.4337,.2487,0;-.4327,-1.2564,0;3.852,-6.7671,0;6.4523,-6.7669,0;.868,1.0079,0;.8677,-2.0037,0;3.8509,-5.2625,0;6.4534,-5.2624,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;8.2953,.7348,0;8.2966,1.7348,0;8.7959,1.2341,0;4.652,-4.0035,0;5.652,-4.0035,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;5.585,-2.7535,0;
Duplicates	CHEMBL109264_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109264_s0.sdf