CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101287 (1371)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey CJUMAFVKTCBCJK-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.3883

PSA 75.63

MR 52.0765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.81951

PM7_Total_Energy_ev -2744.43706

PM7_Electronic_Energy_ev -14811.06758

PM7_Dipole_Debye 2.22069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 242.49

PM7_COSMO_Volue_cubic_ang 244.46

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 2.6730752743839306

OPENEYE_Name 2-(benzyloxycarbonylamino)acetic acid

SMILES c1ccc(cc1)COC(=O)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)O)OCc1ccccc1

InChI 1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,10,9,6,7,8,11,12,14,13,15/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,10,9,6,7,8,11,14,12,13,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s10;d7;d8;s7;s8s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;-3.8971,6.2604,0;

Duplicates CHEMBL101287

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	CJUMAFVKTCBCJK-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.3883
PSA	75.63
MR	52.0765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.81951
PM7_Total_Energy_ev	-2744.43706
PM7_Electronic_Energy_ev	-14811.06758
PM7_Dipole_Debye	2.22069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	242.49
PM7_COSMO_Volue_cubic_ang	244.46
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	2.6730752743839306
OPENEYE_Name	2-(benzyloxycarbonylamino)acetic acid
SMILES	c1ccc(cc1)COC(=O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)OCc1ccccc1
InChI	1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,10,9,6,7,8,11,12,14,13,15/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,10,9,6,7,8,11,14,12,13,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s10;d7;d8;s7;s8s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;-3.8971,6.2604,0;
Duplicates	CHEMBL101287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101287.sdf