CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107155_s0_t1 (7613)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey HDNGGDPNNPMFPW-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 8

Unbranched_Chain 4

Chiral_Centers 2

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 3.48

logP 2.9675

PSA 64.96

MR 100.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.71026

PM7_Total_Energy_ev -4161.62046

PM7_Electronic_Energy_ev -33976.65274

PM7_Dipole_Debye 2.5208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 372.72

PM7_COSMO_Volue_cubic_ang 438.83

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.2217982578608715

OPENEYE_Name ~{O}3-ethyl ~{O}5-propyl (3~{S},4~{S})-4,6-dimethyl-2-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

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

Canonical_SMILES CCCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OCC)c1ccccc1

InChI 1/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3

InChI_3D 1S/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3/t13-,17+/m1/s1

AuxInfo 1/0/N:16,17,15,14,18,19,1,2,3,4,5,20,13,10,6,9,8,7,12,11,21,23,22,24,25/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;s13;;;s16;s17;s18;d7s10;d11;d12;s11s19;s12s20;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-2.3818,-.3797,0;;-1.735,2.0001,0;-1.1236,-1.3417,0;-4.9762,-2.8835,0;1.8087,-1.9752,0;-4.1109,-2.3822,0;2.1516,-1.0358,0;-3.2456,-1.881,0;0,2.0104,0;2.1954,1.6096,0;-3.2485,.119,0;2.4945,-.0965,0;-2.3803,-1.3797,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;.321,-.3833,0;-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;-5.2268,-2.4508,0;-4.7256,-3.3161,0;-5.4089,-3.1341,0;1.339,-1.8037,0;2.2783,-2.1467,0;1.6372,-2.4449,0;-3.8603,-2.8149,0;-4.3615,-1.9496,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.4962,-1.4483,0;-2.995,-2.3136,0;

Duplicates CHEMBL107155_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	HDNGGDPNNPMFPW-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	8
Unbranched_Chain	4
Chiral_Centers	2
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	3.48
logP	2.9675
PSA	64.96
MR	100.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.71026
PM7_Total_Energy_ev	-4161.62046
PM7_Electronic_Energy_ev	-33976.65274
PM7_Dipole_Debye	2.5208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	372.72
PM7_COSMO_Volue_cubic_ang	438.83
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.2217982578608715
OPENEYE_Name	~{O}3-ethyl ~{O}5-propyl (3~{S},4~{S})-4,6-dimethyl-2-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)C)C(=O)OCCC)C
Canonical_SMILES	CCCOC(=O)C1=C(C)N=C([C@H]([C@@H]1C)C(=O)OCC)c1ccccc1
InChI	1/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3
InChI_3D	1S/C20H25NO4/c1-5-12-25-19(22)16-13(3)17(20(23)24-6-2)18(21-14(16)4)15-10-8-7-9-11-15/h7-11,13,17H,5-6,12H2,1-4H3/t13-,17+/m1/s1
AuxInfo	1/0/N:16,17,15,14,18,19,1,2,3,4,5,20,13,10,6,9,8,7,12,11,21,23,22,24,25/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;s13;;;s16;s17;s18;d7s10;d11;d12;s11s19;s12s20;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-2.3818,-.3797,0;;-1.735,2.0001,0;-1.1236,-1.3417,0;-4.9762,-2.8835,0;1.8087,-1.9752,0;-4.1109,-2.3822,0;2.1516,-1.0358,0;-3.2456,-1.881,0;0,2.0104,0;2.1954,1.6096,0;-3.2485,.119,0;2.4945,-.0965,0;-2.3803,-1.3797,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;.321,-.3833,0;-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;-5.2268,-2.4508,0;-4.7256,-3.3161,0;-5.4089,-3.1341,0;1.339,-1.8037,0;2.2783,-2.1467,0;1.6372,-2.4449,0;-3.8603,-2.8149,0;-4.3615,-1.9496,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.4962,-1.4483,0;-2.995,-2.3136,0;
Duplicates	CHEMBL107155_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107155_s0_t1.sdf