CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110110_s0 (10901)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey NTWLARBDJFXJNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.3614

PSA 76.07

MR 94.9678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.6834

PM7_Total_Energy_ev -4251.46833

PM7_Electronic_Energy_ev -32667.2793

PM7_Dipole_Debye 3.66748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 351.9

PM7_COSMO_Volue_cubic_ang 401.37

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.490256643806258

OPENEYE_Name 2-[(1~{R})-1-(3,4-dimethoxyphenyl)-3-hydroxy-propyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CCO

Canonical_SMILES OCC[C@@H](N1C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)OC)OC

InChI 1/C19H19NO5/c1-24-16-8-7-12(11-17(16)25-2)15(9-10-21)20-18(22)13-5-3-4-6-14(13)19(20)23/h3-8,11,15,21H,9-10H2,1-2H3

InChI_3D 1S/C19H19NO5/c1-24-16-8-7-12(11-17(16)25-2)15(9-10-21)20-18(22)13-5-3-4-6-14(13)19(20)23/h3-8,11,15,21H,9-10H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,17,18,7,10,8,9,19,11,12,13,14,20,23,21,22,24,25/E:(3,4)(5,6)(13,14)(18,19)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s17;s10s17;s13s14s19;d13;d14;s18;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;/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;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;4.2859,-2.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.286,-3.5035,0;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;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;3.7859,-1.5036,0;4.7859,-1.5035,0;4.7859,-2.5035,0;3.7859,-2.5036,0;4.2858,-.0035,0;4.719,-3.7535,0;

Duplicates CHEMBL110110_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	NTWLARBDJFXJNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.3614
PSA	76.07
MR	94.9678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.6834
PM7_Total_Energy_ev	-4251.46833
PM7_Electronic_Energy_ev	-32667.2793
PM7_Dipole_Debye	3.66748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	351.9
PM7_COSMO_Volue_cubic_ang	401.37
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.490256643806258
OPENEYE_Name	2-[(1~{R})-1-(3,4-dimethoxyphenyl)-3-hydroxy-propyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CCO
Canonical_SMILES	OCC[C@@H](N1C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)OC)OC
InChI	1/C19H19NO5/c1-24-16-8-7-12(11-17(16)25-2)15(9-10-21)20-18(22)13-5-3-4-6-14(13)19(20)23/h3-8,11,15,21H,9-10H2,1-2H3
InChI_3D	1S/C19H19NO5/c1-24-16-8-7-12(11-17(16)25-2)15(9-10-21)20-18(22)13-5-3-4-6-14(13)19(20)23/h3-8,11,15,21H,9-10H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,17,18,7,10,8,9,19,11,12,13,14,20,23,21,22,24,25/E:(3,4)(5,6)(13,14)(18,19)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s17;s10s17;s13s14s19;d13;d14;s18;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;/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;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;4.2859,-2.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.286,-3.5035,0;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;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;3.7859,-1.5036,0;4.7859,-1.5035,0;4.7859,-2.5035,0;3.7859,-2.5036,0;4.2858,-.0035,0;4.719,-3.7535,0;
Duplicates	CHEMBL110110_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110110_s0.sdf