CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103643_s0_t1 (3754)

Formula C₁₄H₂₁NO₅

MW 283.32

InChIKey AFLMZANIYHHSAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.7854

PSA 74.19

MR 77.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.04926

PM7_Total_Energy_ev -3665.63617

PM7_Electronic_Energy_ev -26137.00438

PM7_Dipole_Debye 2.98899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 311.14

PM7_COSMO_Volue_cubic_ang 354.64

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.829

PM7_Global_Hardness_ev 4.4145

PM7_Global_Softness_ev 0.22652622041001247

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.103625

PM7_Electrophilicity_ev 2.8525701948125497

OPENEYE_Name ~{O}5-(2-methoxyethyl) ~{O}3-methyl (3~{S},4~{S})-2,4,6-trimethyl-3,4-dihydropyridine-3,5-dicarboxylate

SMILES C1(C(=NC(=C(C1C)C(=O)OCCOC)C)C)C(=O)OC

Canonical_SMILES COCCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OC)C

InChI 1/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,11H,6-7H2,1-5H3

InChI_3D 1S/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,11H,6-7H2,1-5H3/t8-,11-/m0/s1

AuxInfo 1/0/N:10,8,9,12,11,14,13,7,2,4,1,3,5,6,15,16,17,20,18,19/rA:41cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s1;s3;s1s3;s2;s4;s7;;;;s13;d2s4;d5;d6;s5s11;s6s13;s12s14;s1;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;1.4629,-1.1481,0;-2.3818,-.3797,0;;1.735,2.0001,0;-1.735,2.0001,0;-1.1236,-1.3417,0;3.0916,-.5589,0;-5.8415,-3.3847,0;-3.2456,-1.881,0;-4.1109,-2.3822,0;0,2.0104,0;.8186,-1.9129,0;-3.2485,.119,0;2.4473,-1.3237,0;-2.3803,-1.3797,0;-4.9762,-2.8835,0;1.36,.5838,0;.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.7402,-1.6627,0;-1.4446,-1.725,0;-1.5069,-1.0206,0;3.474,-.881,0;2.7092,-.2367,0;3.4137,-.1765,0;-5.5909,-3.8174,0;-6.0921,-2.9521,0;-6.2742,-3.6353,0;-3.4962,-1.4483,0;-2.995,-2.3136,0;-3.8603,-2.8149,0;-4.3615,-1.9496,0;

Duplicates CHEMBL103643_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.sdf

Formula	C₁₄H₂₁NO₅
MW	283.32
InChIKey	AFLMZANIYHHSAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.7854
PSA	74.19
MR	77.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.04926
PM7_Total_Energy_ev	-3665.63617
PM7_Electronic_Energy_ev	-26137.00438
PM7_Dipole_Debye	2.98899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	311.14
PM7_COSMO_Volue_cubic_ang	354.64
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.829
PM7_Global_Hardness_ev	4.4145
PM7_Global_Softness_ev	0.22652622041001247
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.103625
PM7_Electrophilicity_ev	2.8525701948125497
OPENEYE_Name	~{O}5-(2-methoxyethyl) ~{O}3-methyl (3~{S},4~{S})-2,4,6-trimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	C1(C(=NC(=C(C1C)C(=O)OCCOC)C)C)C(=O)OC
Canonical_SMILES	COCCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OC)C
InChI	1/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,11H,6-7H2,1-5H3
InChI_3D	1S/C14H21NO5/c1-8-11(13(16)19-5)9(2)15-10(3)12(8)14(17)20-7-6-18-4/h8,11H,6-7H2,1-5H3/t8-,11-/m0/s1
AuxInfo	1/0/N:10,8,9,12,11,14,13,7,2,4,1,3,5,6,15,16,17,20,18,19/rA:41cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s1;s3;s1s3;s2;s4;s7;;;;s13;d2s4;d5;d6;s5s11;s6s13;s12s14;s1;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8675,.4975,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;1.4629,-1.1481,0;-2.3818,-.3797,0;;1.735,2.0001,0;-1.735,2.0001,0;-1.1236,-1.3417,0;3.0916,-.5589,0;-5.8415,-3.3847,0;-3.2456,-1.881,0;-4.1109,-2.3822,0;0,2.0104,0;.8186,-1.9129,0;-3.2485,.119,0;2.4473,-1.3237,0;-2.3803,-1.3797,0;-4.9762,-2.8835,0;1.36,.5838,0;.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.7402,-1.6627,0;-1.4446,-1.725,0;-1.5069,-1.0206,0;3.474,-.881,0;2.7092,-.2367,0;3.4137,-.1765,0;-5.5909,-3.8174,0;-6.0921,-2.9521,0;-6.2742,-3.6353,0;-3.4962,-1.4483,0;-2.995,-2.3136,0;-3.8603,-2.8149,0;-4.3615,-1.9496,0;
Duplicates	CHEMBL103643_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103643_s0_t1.sdf