CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108753 (9375)

Formula C₂₆H₂₅NO₄

MW 415.49

InChIKey TVZNWOVBAQXKHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

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 5.7

logP 5.5808

PSA 65.49

MR 122.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.00353

PM7_Total_Energy_ev -4897.85019

PM7_Electronic_Energy_ev -43469.49973

PM7_Dipole_Debye 1.99206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 433.07

PM7_COSMO_Volue_cubic_ang 523.39

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.1127044495251495

OPENEYE_Name diethyl 2-methyl-6-phenyl-4-[(~{E})-styryl]pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C=Cc3ccccc3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(C)nc(c(c1/C=C/c1ccccc1)C(=O)OCC)c1ccccc1

InChI 1/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3

InChI_3D 1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3/b17-16+

AuxInfo 1/0/N:24,23,22,26,25,2,1,5,6,3,4,9,10,7,8,18,19,17,12,11,13,15,14,16,21,20,27,29,28,31,30/E:(8,9)(10,11)(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s11s14;d15;s12;s13w18;s14;s15;s17;;;s23;s24;d16s17;d20;d21;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-4.1296,3.3733,0;.866,-5.2604,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-.0015,-4.7629,0;1.7335,-4.7629,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-.0015,-3.7577,0;1.7335,-3.7577,0;-2.3856,2.3732,0;.866,-3.25,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.25,0;0,-1.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-4.5634,3.622,0;.866,-5.7604,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-.4341,-5.0135,0;2.1662,-5.0135,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.4352,-3.509,0;2.1673,-3.509,0;1.299,-2,0;-.433,-2,0;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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108753

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.sdf

Formula	C₂₆H₂₅NO₄
MW	415.49
InChIKey	TVZNWOVBAQXKHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
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	5.7
logP	5.5808
PSA	65.49
MR	122.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.00353
PM7_Total_Energy_ev	-4897.85019
PM7_Electronic_Energy_ev	-43469.49973
PM7_Dipole_Debye	1.99206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	433.07
PM7_COSMO_Volue_cubic_ang	523.39
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.1127044495251495
OPENEYE_Name	diethyl 2-methyl-6-phenyl-4-[(~{E})-styryl]pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C=Cc3ccccc3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(C)nc(c(c1/C=C/c1ccccc1)C(=O)OCC)c1ccccc1
InChI	1/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3
InChI_3D	1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17H,4-5H2,1-3H3/b17-16+
AuxInfo	1/0/N:24,23,22,26,25,2,1,5,6,3,4,9,10,7,8,18,19,17,12,11,13,15,14,16,21,20,27,29,28,31,30/E:(8,9)(10,11)(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;s11s14;d15;s12;s13w18;s14;s15;s17;;;s23;s24;d16s17;d20;d21;s20s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-4.1296,3.3733,0;.866,-5.2604,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-.0015,-4.7629,0;1.7335,-4.7629,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-.0015,-3.7577,0;1.7335,-3.7577,0;-2.3856,2.3732,0;.866,-3.25,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.25,0;0,-1.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-4.5634,3.622,0;.866,-5.7604,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-.4341,-5.0135,0;2.1662,-5.0135,0;-1.963,3.6309,0;-3.2576,1.3732,0;-.4352,-3.509,0;2.1673,-3.509,0;1.299,-2,0;-.433,-2,0;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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108753.sdf