CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196364_s0 (2539142)

Formula C₁₃H₁₇NO₆

MW 283.28

InChIKey HCLXCOHWWIXOAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.62

PSA 108.08

MR 70.9429

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.89505

PM7_Total_Energy_ev -3785.18183

PM7_Electronic_Energy_ev -24854.02667

PM7_Dipole_Debye 4.25739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 307.96

PM7_COSMO_Volue_cubic_ang 327.73

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.4853508432482383

OPENEYE_Name [(1~{R})-1-isopropoxycarbonyloxyethyl] 4-amino-2-hydroxy-benzoate

SMILES c1cc(cc(c1C(=O)OC(C)OC(=O)OC(C)C)O)N

Canonical_SMILES C[C@H](OC(=O)c1ccc(cc1O)N)OC(=O)OC(C)C

InChI 1/C13H17NO6/c1-7(2)18-13(17)20-8(3)19-12(16)10-5-4-9(14)6-11(10)15/h4-8,15H,14H2,1-3H3

InChI_3D 1S/C13H17NO6/c1-7(2)18-13(17)20-8(3)19-12(16)10-5-4-9(14)6-11(10)15/h4-8,15H,14H2,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:9,10,11,2,1,3,12,13,5,4,6,7,8,14,17,15,16,19,18,20/E:(1,2)/rA:37cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;s9s10;s11;s5;d7;d8;s6;s7s13;s8s12;s8s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s17;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4759,4.995,0;-5.7105,5.8545,0;-4.7054,4.1254,0;-3.1029,2.6301,0;-5.2079,4.9899,0;-2.6054,3.4976,0;1.7328,-.0038,0;-2.5995,1.4976,0;-2.6113,5.4976,0;0,3.0104,0;-1.7379,3.0001,0;-4.3434,5.4925,0;-3.4729,3.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.1428,5.6032,0;-5.2782,6.1057,0;-5.9618,6.2867,0;-4.2731,4.3766,0;-5.1377,3.8741,0;-4.4541,3.6931,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.3516,2.1963,0;-5.6402,4.7386,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates CHEMBL5196364_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.sdf

Formula	C₁₃H₁₇NO₆
MW	283.28
InChIKey	HCLXCOHWWIXOAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.62
PSA	108.08
MR	70.9429
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.89505
PM7_Total_Energy_ev	-3785.18183
PM7_Electronic_Energy_ev	-24854.02667
PM7_Dipole_Debye	4.25739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	307.96
PM7_COSMO_Volue_cubic_ang	327.73
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.4853508432482383
OPENEYE_Name	[(1~{R})-1-isopropoxycarbonyloxyethyl] 4-amino-2-hydroxy-benzoate
SMILES	c1cc(cc(c1C(=O)OC(C)OC(=O)OC(C)C)O)N
Canonical_SMILES	C[C@H](OC(=O)c1ccc(cc1O)N)OC(=O)OC(C)C
InChI	1/C13H17NO6/c1-7(2)18-13(17)20-8(3)19-12(16)10-5-4-9(14)6-11(10)15/h4-8,15H,14H2,1-3H3
InChI_3D	1S/C13H17NO6/c1-7(2)18-13(17)20-8(3)19-12(16)10-5-4-9(14)6-11(10)15/h4-8,15H,14H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:9,10,11,2,1,3,12,13,5,4,6,7,8,14,17,15,16,19,18,20/E:(1,2)/rA:37cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;s9s10;s11;s5;d7;d8;s6;s7s13;s8s12;s8s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s17;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.4759,4.995,0;-5.7105,5.8545,0;-4.7054,4.1254,0;-3.1029,2.6301,0;-5.2079,4.9899,0;-2.6054,3.4976,0;1.7328,-.0038,0;-2.5995,1.4976,0;-2.6113,5.4976,0;0,3.0104,0;-1.7379,3.0001,0;-4.3434,5.4925,0;-3.4729,3.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.1428,5.6032,0;-5.2782,6.1057,0;-5.9618,6.2867,0;-4.2731,4.3766,0;-5.1377,3.8741,0;-4.4541,3.6931,0;-2.6691,2.3814,0;-3.5366,2.8788,0;-3.3516,2.1963,0;-5.6402,4.7386,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	CHEMBL5196364_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196364_s0.sdf