CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108797 (9427)

Formula C₃₁H₂₅NO₄

MW 475.54

InChIKey UUPFVAFMSHWOSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.12

logP 5.9905

PSA 65.49

MR 138.914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.18532

PM7_Total_Energy_ev -5510.44089

PM7_Electronic_Energy_ev -52739.2178

PM7_Dipole_Debye 4.4834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 464

PM7_COSMO_Volue_cubic_ang 593.6

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 3.241625868457619

OPENEYE_Name ~{O}5-benzyl ~{O}3-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)pyridine-3,5-dicarboxylate

SMILES C(#Cc1c(c(nc(c1C(=O)OCC)C)c2ccccc2)C(=O)OCc3ccccc3)c4ccccc4

Canonical_SMILES CCOC(=O)c1c(C)nc(c(c1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1

InChI 1/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3

InChI_3D 1S/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3

AuxInfo 1/0/N:29,28,31,3,5,4,6,7,10,11,8,9,12,13,16,17,14,15,1,2,30,25,18,23,20,19,22,21,24,27,26,32,34,33,36,35/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;s2;d14s15;d19;s19;d16s17;s20s21;d22;s21;s22;s25;;s23;s29;d24s25;d26;d27;s26s30;s27s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:0,-2,0;0,-1,0;0,-5.0104,0;-4.1296,3.3733,0;-5.2015,-3.014,0;-.8675,-4.5129,0;.8675,-4.5129,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-.8675,-3.5077,0;.8675,-3.5077,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;0,-3,0;;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;-3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;0,-5.5104,0;-4.5634,3.622,0;-5.6342,-3.2646,0;-1.3001,-4.7635,0;1.3001,-4.7635,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-1.3012,-3.259,0;1.3012,-3.259,0;-1.963,3.6309,0;-3.2576,1.3732,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108797

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.sdf

Formula	C₃₁H₂₅NO₄
MW	475.54
InChIKey	UUPFVAFMSHWOSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.12
logP	5.9905
PSA	65.49
MR	138.914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.18532
PM7_Total_Energy_ev	-5510.44089
PM7_Electronic_Energy_ev	-52739.2178
PM7_Dipole_Debye	4.4834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	464
PM7_COSMO_Volue_cubic_ang	593.6
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	3.241625868457619
OPENEYE_Name	~{O}5-benzyl ~{O}3-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)pyridine-3,5-dicarboxylate
SMILES	C(#Cc1c(c(nc(c1C(=O)OCC)C)c2ccccc2)C(=O)OCc3ccccc3)c4ccccc4
Canonical_SMILES	CCOC(=O)c1c(C)nc(c(c1C#Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChI	1/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3
InChI_3D	1S/C31H25NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18H,3,21H2,1-2H3
AuxInfo	1/0/N:29,28,31,3,5,4,6,7,10,11,8,9,12,13,16,17,14,15,1,2,30,25,18,23,20,19,22,21,24,27,26,32,34,33,36,35/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;s2;d14s15;d19;s19;d16s17;s20s21;d22;s21;s22;s25;;s23;s29;d24s25;d26;d27;s26s30;s27s31;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:0,-2,0;0,-1,0;0,-5.0104,0;-4.1296,3.3733,0;-5.2015,-3.014,0;-.8675,-4.5129,0;.8675,-4.5129,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-5.2059,-2.014,0;-4.3362,-3.5153,0;-.8675,-3.5077,0;.8675,-3.5077,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-4.3361,-1.5101,0;-3.4664,-3.0114,0;0,-3,0;;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;-3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;0,-5.5104,0;-4.5634,3.622,0;-5.6342,-3.2646,0;-1.3001,-4.7635,0;1.3001,-4.7635,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-5.6396,-1.7652,0;-4.3362,-4.0153,0;-1.3012,-3.259,0;1.3012,-3.259,0;-1.963,3.6309,0;-3.2576,1.3732,0;-4.3383,-1.0101,0;-3.0338,-3.2621,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108797.sdf