CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107987_s0_t0 (8547)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey QRTJANVHDPJJEX-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 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.7032

PSA 68.12

MR 102.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.70035

PM7_Total_Energy_ev -4160.84145

PM7_Electronic_Energy_ev -34206.87592

PM7_Dipole_Debye 4.18646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 371.09

PM7_COSMO_Volue_cubic_ang 435.88

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.6561569007263923

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

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

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C)CC)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/h8-13,22H,5-7H2,1-4H3

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/h8-13,22H,5-7H2,1-4H3/b19-16-/t13-/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;d7;;s9;s8;w9;s8s9;s13;;;;s10s15;s16;s17;s7d10;d11;s12;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;.642,-.7667,0;2.6025,2.4976,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.735,2.0001,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.321,-.3833,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL107987_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	QRTJANVHDPJJEX-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	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.7032
PSA	68.12
MR	102.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.70035
PM7_Total_Energy_ev	-4160.84145
PM7_Electronic_Energy_ev	-34206.87592
PM7_Dipole_Debye	4.18646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	371.09
PM7_COSMO_Volue_cubic_ang	435.88
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.6561569007263923
OPENEYE_Name	ethyl (4~{R},5~{Z})-5-[ethoxy(hydroxy)methylene]-6-ethyl-4-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)OCC)C(=N2)CC)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(OCC)/O)/[C@H]1C)CC)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/h8-13,22H,5-7H2,1-4H3
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/h8-13,22H,5-7H2,1-4H3/b19-16-/t13-/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;d7;;s9;s8;w9;s8s9;s13;;;;s10s15;s16;s17;s7d10;d11;s12;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;.642,-.7667,0;2.6025,2.4976,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.735,2.0001,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.321,-.3833,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL107987_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107987_s0_t0.sdf