CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108374_s0_t0 (8946)

Formula C₂₁H₂₇NO₆

MW 389.45

InChIKey BPFFROYMJAEJNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.9121

PSA 86.58

MR 109.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.56798

PM7_Total_Energy_ev -4900.24861

PM7_Electronic_Energy_ev -42918.01688

PM7_Dipole_Debye 8.77723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 395.25

PM7_COSMO_Volue_cubic_ang 486.02

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.6513608250582323

OPENEYE_Name ethyl (4~{R},5~{Z})-4-(dimethoxymethyl)-5-[ethoxy(hydroxy)methylene]-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)C2=C(C(C(=C(O)OCC)C(=N2)C)C(OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C(OC)OC)C)c1ccccc1

InChI 1/C21H27NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,16,21,23H,6-7H2,1-5H3

InChI_3D 1S/C21H27NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,16,21,23H,6-7H2,1-5H3/b19-15+/t16-/m1/s1

AuxInfo 1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,10,6,9,13,8,7,12,11,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;;s15;s16;s13;s7d10;d11;s12;s11s19;s12s20;s17s21;s18s21;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.3818,-.3797,0;1.7328,-.0038,0;;1.735,2.0001,0;-4.1109,-2.3822,0;4.3301,-.5075,0;-.8913,-2.0508,0;1.9261,-2.3,0;-3.2456,-1.881,0;3.4648,-.0063,0;.642,-.7667,0;0,2.0104,0;-3.2485,.119,0;1.7313,-1.0038,0;-2.3803,-1.3797,0;2.5995,.495,0;-.1246,-1.4087,0;1.2841,-1.5333,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.3615,-1.9496,0;-3.8603,-2.8149,0;-4.5436,-2.6328,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5703,-2.4341,0;-1.2123,-1.6674,0;-1.2746,-2.3718,0;1.5428,-2.621,0;2.3095,-1.979,0;2.2472,-2.6833,0;-2.995,-2.3136,0;-3.4962,-1.4483,0;3.2142,-.4389,0;3.7155,.4264,0;1.0254,-.4456,0;2.164,-1.2544,0;

Duplicates CHEMBL108374_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.sdf

Formula	C₂₁H₂₇NO₆
MW	389.45
InChIKey	BPFFROYMJAEJNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.9121
PSA	86.58
MR	109.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.56798
PM7_Total_Energy_ev	-4900.24861
PM7_Electronic_Energy_ev	-42918.01688
PM7_Dipole_Debye	8.77723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	395.25
PM7_COSMO_Volue_cubic_ang	486.02
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.6513608250582323
OPENEYE_Name	ethyl (4~{R},5~{Z})-4-(dimethoxymethyl)-5-[ethoxy(hydroxy)methylene]-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)OCC)C(=N2)C)C(OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C(OC)OC)C)c1ccccc1
InChI	1/C21H27NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,16,21,23H,6-7H2,1-5H3
InChI_3D	1S/C21H27NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,16,21,23H,6-7H2,1-5H3/b19-15+/t16-/m1/s1
AuxInfo	1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,10,6,9,13,8,7,12,11,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;;s15;s16;s13;s7d10;d11;s12;s11s19;s12s20;s17s21;s18s21;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.3818,-.3797,0;1.7328,-.0038,0;;1.735,2.0001,0;-4.1109,-2.3822,0;4.3301,-.5075,0;-.8913,-2.0508,0;1.9261,-2.3,0;-3.2456,-1.881,0;3.4648,-.0063,0;.642,-.7667,0;0,2.0104,0;-3.2485,.119,0;1.7313,-1.0038,0;-2.3803,-1.3797,0;2.5995,.495,0;-.1246,-1.4087,0;1.2841,-1.5333,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.3615,-1.9496,0;-3.8603,-2.8149,0;-4.5436,-2.6328,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5703,-2.4341,0;-1.2123,-1.6674,0;-1.2746,-2.3718,0;1.5428,-2.621,0;2.3095,-1.979,0;2.2472,-2.6833,0;-2.995,-2.3136,0;-3.4962,-1.4483,0;3.2142,-.4389,0;3.7155,.4264,0;1.0254,-.4456,0;2.164,-1.2544,0;
Duplicates	CHEMBL108374_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t0.sdf