CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103158_s0 (3267)

Formula C₁₄H₁₅NO₅

MW 277.28

InChIKey GGZFRVWXBUCRHR-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.2884

PSA 94.91

MR 73.9161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.54891

PM7_Total_Energy_ev -3585.4279

PM7_Electronic_Energy_ev -24343.04838

PM7_Dipole_Debye 5.24803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 282.02

PM7_COSMO_Volue_cubic_ang 321.19

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.9594347958393272

OPENEYE_Name (2~{R})-2-methyl-2-(1-oxoisoindolin-2-yl)pentanedioic acid

SMILES c1ccc2c(c1)C(=O)N(C2)C(C(=O)O)(C)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@](N1Cc2c(C1=O)cccc2)(C(=O)O)C

InChI 1/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)/t14-/m1/s1

AuxInfo 1/1/N:11,2,1,4,3,12,13,10,6,5,8,7,9,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:11,2,1,4,3,12,13,10,6,5,8,7,9,14,15,19,17,16,20,18/rA:35cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s6;;s8;s12;s9s11s13;s7s10s14;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s12;s13;s13;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;5.0356,3.5023,0;6.0358,.5024,0;2.6938,1.3168,0;5.0359,-.4977,0;5.0357,2.5023,0;5.0357,1.5023,0;5.0358,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.9016,4.0024,0;6.5358,-.3636,0;4.1696,4.0022,0;6.5357,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;5.5357,2.5023,0;4.5357,2.5023,0;5.5357,1.5023,0;4.5357,1.5023,0;4.1695,4.5022,0;7.0357,1.3684,0;

Duplicates CHEMBL103158_s0;CHEMBL103226;CHEMBL322462

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.sdf

Formula	C₁₄H₁₅NO₅
MW	277.28
InChIKey	GGZFRVWXBUCRHR-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.2884
PSA	94.91
MR	73.9161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.54891
PM7_Total_Energy_ev	-3585.4279
PM7_Electronic_Energy_ev	-24343.04838
PM7_Dipole_Debye	5.24803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	282.02
PM7_COSMO_Volue_cubic_ang	321.19
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.9594347958393272
OPENEYE_Name	(2~{R})-2-methyl-2-(1-oxoisoindolin-2-yl)pentanedioic acid
SMILES	c1ccc2c(c1)C(=O)N(C2)C(C(=O)O)(C)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@](N1Cc2c(C1=O)cccc2)(C(=O)O)C
InChI	1/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)/t14-/m1/s1
AuxInfo	1/1/N:11,2,1,4,3,12,13,10,6,5,8,7,9,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:11,2,1,4,3,12,13,10,6,5,8,7,9,14,15,19,17,16,20,18/rA:35cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s6;;s8;s12;s9s11s13;s7s10s14;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s12;s13;s13;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;5.0356,3.5023,0;6.0358,.5024,0;2.6938,1.3168,0;5.0359,-.4977,0;5.0357,2.5023,0;5.0357,1.5023,0;5.0358,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.9016,4.0024,0;6.5358,-.3636,0;4.1696,4.0022,0;6.5357,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;5.5357,2.5023,0;4.5357,2.5023,0;5.5357,1.5023,0;4.5357,1.5023,0;4.1695,4.5022,0;7.0357,1.3684,0;
Duplicates	CHEMBL103158_s0;CHEMBL103226;CHEMBL322462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103158_s0.sdf