CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102037_t0 (2199)

Formula C₁₄H₁₉NO₅

MW 281.31

InChIKey YIFUOPDSCCLWFD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.586

PSA 83.91

MR 73.1378

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.97498

PM7_Total_Energy_ev -3639.57486

PM7_Electronic_Energy_ev -26690.39445

PM7_Dipole_Debye 2.16901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 280.42

PM7_COSMO_Volue_cubic_ang 329.02

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 10.456

PM7_Global_Hardness_ev 5.228

PM7_Global_Softness_ev 0.19127773527161437

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.307

PM7_Electrophilicity_ev 2.6370505929609793

OPENEYE_Name (2~{R},3~{S})-2-[(3~{a}~{R},4~{S},7~{R},7~{a}~{S})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydro-4,7-epoxyisoindol-2-yl]-3-methyl-pentanoic acid

SMILES C1(=O)C2C(C(=O)N1C(C(=O)O)C(C)CC)C3CCC2O3

Canonical_SMILES CC[C@@H]([C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2CC1)C(=O)O)C

InChI 1/C14H19NO5/c1-3-6(2)11(14(18)19)15-12(16)9-7-4-5-8(20-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H19NO5/c1-3-6(2)11(14(18)19)15-12(16)9-7-4-5-8(20-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8+,9-,10+,11+/m0/s1

AuxInfo 1/1/N:10,11,12,4,5,14,8,9,6,7,13,1,2,3,15,16,17,18,20,19/E:(4,5)(7,8)(9,10)(12,13)(16,17)(18,19)/F:10,11,12,4,5,14,8,9,6,7,13,1,2,3,15,16,17,20,18,19/E:(4,5)(7,8)(9,10)(12,13)(16,17)/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s6;s4s6;s5s7;;;s10;s3;s11s12s13;s1s2s13;d1;d2;d3;s8s9;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s20;/rC:-.5982,-.8144,0;-.5899,.8205,0;1.7449,-1.0089,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;1.7653,2.991,0;2.7551,.986,0;1.7602,1.9911,0;1.75,-.0089,0;1.7551,.9911,0;;-.2952,-1.7674,0;-.2793,1.771,0;.8763,-1.5045,0;-2.9659,-.0171,0;2.6083,-1.5133,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.2653,2.9936,0;2.2653,2.9885,0;1.7678,3.491,0;2.7525,.486,0;2.7576,1.486,0;3.2551,.9834,0;1.2602,1.9936,0;2.2602,1.9885,0;2.25,-.0115,0;1.2551,.9936,0;2.6058,-2.0133,0;

Duplicates CHEMBL102037_t0;CHEMBL319130_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.sdf

Formula	C₁₄H₁₉NO₅
MW	281.31
InChIKey	YIFUOPDSCCLWFD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.586
PSA	83.91
MR	73.1378
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.97498
PM7_Total_Energy_ev	-3639.57486
PM7_Electronic_Energy_ev	-26690.39445
PM7_Dipole_Debye	2.16901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	280.42
PM7_COSMO_Volue_cubic_ang	329.02
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	10.456
PM7_Global_Hardness_ev	5.228
PM7_Global_Softness_ev	0.19127773527161437
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.307
PM7_Electrophilicity_ev	2.6370505929609793
OPENEYE_Name	(2~{R},3~{S})-2-[(3~{a}~{R},4~{S},7~{R},7~{a}~{S})-1,3-dioxo-3~{a},4,5,6,7,7~{a}-hexahydro-4,7-epoxyisoindol-2-yl]-3-methyl-pentanoic acid
SMILES	C1(=O)C2C(C(=O)N1C(C(=O)O)C(C)CC)C3CCC2O3
Canonical_SMILES	CC[C@@H]([C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2CC1)C(=O)O)C
InChI	1/C14H19NO5/c1-3-6(2)11(14(18)19)15-12(16)9-7-4-5-8(20-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H19NO5/c1-3-6(2)11(14(18)19)15-12(16)9-7-4-5-8(20-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8+,9-,10+,11+/m0/s1
AuxInfo	1/1/N:10,11,12,4,5,14,8,9,6,7,13,1,2,3,15,16,17,18,20,19/E:(4,5)(7,8)(9,10)(12,13)(16,17)(18,19)/F:10,11,12,4,5,14,8,9,6,7,13,1,2,3,15,16,17,20,18,19/E:(4,5)(7,8)(9,10)(12,13)(16,17)/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s6;s4s6;s5s7;;;s10;s3;s11s12s13;s1s2s13;d1;d2;d3;s8s9;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s20;/rC:-.5982,-.8144,0;-.5899,.8205,0;1.7449,-1.0089,0;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;1.7653,2.991,0;2.7551,.986,0;1.7602,1.9911,0;1.75,-.0089,0;1.7551,.9911,0;;-.2952,-1.7674,0;-.2793,1.771,0;.8763,-1.5045,0;-2.9659,-.0171,0;2.6083,-1.5133,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.2653,2.9936,0;2.2653,2.9885,0;1.7678,3.491,0;2.7525,.486,0;2.7576,1.486,0;3.2551,.9834,0;1.2602,1.9936,0;2.2602,1.9885,0;2.25,-.0115,0;1.2551,.9936,0;2.6058,-2.0133,0;
Duplicates	CHEMBL102037_t0;CHEMBL319130_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102037_t0.sdf