CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190479_s0 (2532710)

Formula C₁₅H₂₀N₂O₅

MW 308.33

InChIKey QDSDZUDHFUHSOV-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.2337

PSA 100.74

MR 79.0219

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.78169

PM7_Total_Energy_ev -3962.05732

PM7_Electronic_Energy_ev -27900.88516

PM7_Dipole_Debye 2.14968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 333.89

PM7_COSMO_Volue_cubic_ang 367.33

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.8563160441426145

OPENEYE_Name [(1~{S})-1-(cyclohexoxycarbonyloxy)ethyl] 6-aminopyridine-3-carboxylate

SMILES c1cc(ncc1C(=O)OC(C)OC(=O)OC2CCCCC2)N

Canonical_SMILES C[C@@H](OC(=O)c1ccc(nc1)N)OC(=O)OC1CCCCC1

InChI 1/C15H20N2O5/c1-10(20-14(18)11-7-8-13(16)17-9-11)21-15(19)22-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17)/f/h16H2

InChI_3D 1S/C15H20N2O5/c1-10(20-14(18)11-7-8-13(16)17-9-11)21-15(19)22-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17)/t10-/m0/s1

AuxInfo 1/1/N:14,8,9,10,11,12,1,2,3,15,4,13,5,6,7,17,16,18,19,20,22,21/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s8;s8;s9;s10;s11s12;;s14;s3d5;s5;d6;d7;s6s15;s7s13;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;4.3287,-1.5075,0;6.4845,-5.2982,0;6.8288,-4.3593,0;5.5003,-5.4752,0;6.1823,-3.5896,0;4.8537,-4.7055,0;5.1915,-3.7588,0;3.9661,.859,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;3.4619,-2.0063,0;2.5995,.495,0;5.194,-2.0088,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4853,-5.7982,0;6.9769,-5.3852,0;7.2614,-4.6099,0;7.1504,-3.9764,0;5.0676,-5.7258,0;5.6724,-5.9446,0;6.6156,-3.3402,0;6.0129,-3.1191,0;4.4196,-4.4574,0;4.5333,-5.0893,0;4.6988,-3.6732,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;3.2142,-.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190479_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.sdf

Formula	C₁₅H₂₀N₂O₅
MW	308.33
InChIKey	QDSDZUDHFUHSOV-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.2337
PSA	100.74
MR	79.0219
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.78169
PM7_Total_Energy_ev	-3962.05732
PM7_Electronic_Energy_ev	-27900.88516
PM7_Dipole_Debye	2.14968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	333.89
PM7_COSMO_Volue_cubic_ang	367.33
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.8563160441426145
OPENEYE_Name	[(1~{S})-1-(cyclohexoxycarbonyloxy)ethyl] 6-aminopyridine-3-carboxylate
SMILES	c1cc(ncc1C(=O)OC(C)OC(=O)OC2CCCCC2)N
Canonical_SMILES	C[C@@H](OC(=O)c1ccc(nc1)N)OC(=O)OC1CCCCC1
InChI	1/C15H20N2O5/c1-10(20-14(18)11-7-8-13(16)17-9-11)21-15(19)22-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17)/f/h16H2
InChI_3D	1S/C15H20N2O5/c1-10(20-14(18)11-7-8-13(16)17-9-11)21-15(19)22-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17)/t10-/m0/s1
AuxInfo	1/1/N:14,8,9,10,11,12,1,2,3,15,4,13,5,6,7,17,16,18,19,20,22,21/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s8;s8;s9;s10;s11s12;;s14;s3d5;s5;d6;d7;s6s15;s7s13;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;4.3287,-1.5075,0;6.4845,-5.2982,0;6.8288,-4.3593,0;5.5003,-5.4752,0;6.1823,-3.5896,0;4.8537,-4.7055,0;5.1915,-3.7588,0;3.9661,.859,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;3.4619,-2.0063,0;2.5995,.495,0;5.194,-2.0088,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4853,-5.7982,0;6.9769,-5.3852,0;7.2614,-4.6099,0;7.1504,-3.9764,0;5.0676,-5.7258,0;5.6724,-5.9446,0;6.6156,-3.3402,0;6.0129,-3.1191,0;4.4196,-4.4574,0;4.5333,-5.0893,0;4.6988,-3.6732,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;3.2142,-.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190479_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190479_s0.sdf