CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107987_s0_t1 (8548)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey NKERYENOMUHONN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.8234

PSA 64.96

MR 100.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.81174

PM7_Total_Energy_ev -4161.40409

PM7_Electronic_Energy_ev -34175.42348

PM7_Dipole_Debye 0.83656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 368.16

PM7_COSMO_Volue_cubic_ang 430.07

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.7296344356578

OPENEYE_Name diethyl (2~{Z},3~{R},4~{R},5~{S})-2-ethylidene-4-methyl-6-phenyl-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C2=NC(=CC)C(C(C2C(=O)OCC)C)C(=O)OCC

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

InChI 1/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)17(20(23)25-7-3)18(21-15)14-11-9-8-10-12-14/h5,8-13,16-17H,6-7H2,1-4H3

InChI_3D 1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)17(20(23)25-7-3)18(21-15)14-11-9-8-10-12-14/h5,8-13,16-17H,6-7H2,1-4H3/b15-5-/t13-,16-,17+/m1/s1

AuxInfo 1/0/N:15,17,16,14,18,20,19,1,2,3,4,5,13,6,10,9,8,7,12,11,21,23,22,25,24/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;s13;;;;w10s15;s16;s17;d7s10;d11;d12;s11s19;s12s20;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;/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;-1.4629,-1.1481,0;1.8525,.6702,0;;1.1236,-1.3417,0;2.3886,3.3732,0;-1.499,-3.7936,0;3.3531,.7973,0;2.3856,2.3732,0;-1.1588,-2.8533,0;3.1804,1.7823,0;0,2.0104,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8186,-1.9129,0;2.1954,1.6096,0;-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;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;2.8606,.7109,0;3.8456,.8836,0;3.4394,.3048,0;2.8179,2.1219,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.094,2.2747,0;3.6729,1.8686,0;

Duplicates CHEMBL107987_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	NKERYENOMUHONN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.8234
PSA	64.96
MR	100.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.81174
PM7_Total_Energy_ev	-4161.40409
PM7_Electronic_Energy_ev	-34175.42348
PM7_Dipole_Debye	0.83656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	368.16
PM7_COSMO_Volue_cubic_ang	430.07
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.7296344356578
OPENEYE_Name	diethyl (2~{Z},3~{R},4~{R},5~{S})-2-ethylidene-4-methyl-6-phenyl-4,5-dihydro-3~{H}-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2=NC(=CC)C(C(C2C(=O)OCC)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1C(=N/C(=CC)/[C@@H]([C@H]1C)C(=O)OCC)c1ccccc1
InChI	1/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)17(20(23)25-7-3)18(21-15)14-11-9-8-10-12-14/h5,8-13,16-17H,6-7H2,1-4H3
InChI_3D	1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)17(20(23)25-7-3)18(21-15)14-11-9-8-10-12-14/h5,8-13,16-17H,6-7H2,1-4H3/b15-5-/t13-,16-,17+/m1/s1
AuxInfo	1/0/N:15,17,16,14,18,20,19,1,2,3,4,5,13,6,10,9,8,7,12,11,21,23,22,25,24/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;s13;;;;w10s15;s16;s17;d7s10;d11;d12;s11s19;s12s20;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;/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;-1.4629,-1.1481,0;1.8525,.6702,0;;1.1236,-1.3417,0;2.3886,3.3732,0;-1.499,-3.7936,0;3.3531,.7973,0;2.3856,2.3732,0;-1.1588,-2.8533,0;3.1804,1.7823,0;0,2.0104,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8186,-1.9129,0;2.1954,1.6096,0;-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;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;2.8606,.7109,0;3.8456,.8836,0;3.4394,.3048,0;2.8179,2.1219,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.094,2.2747,0;3.6729,1.8686,0;
Duplicates	CHEMBL107987_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t1.sdf