CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106254 (6575)

Formula C₂₃H₂₇NO₅

MW 397.47

InChIKey SPXOLXKNGOCASC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.9743

PSA 93.56

MR 110.643

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.98939

PM7_Total_Energy_ev -4851.51263

PM7_Electronic_Energy_ev -39708.85431

PM7_Dipole_Debye 5.27672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -1.979

PM7_COSMO_Area_square_ang 432.61

PM7_COSMO_Volue_cubic_ang 493.66

PM7_Electron_Affinity_ev 1.979

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.946

PM7_Electronigativity_ev 5.946

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 4.456127552306529

OPENEYE_Name (2~{E})-2-[(5-ethoxy-2,4-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoic acid

SMILES c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)OCC)C)C)C(=O)O

Canonical_SMILES CCOC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C

InChI 1/C23H27NO5/c1-4-29-22-16(3)20(25)15(2)19(21(22)26)13-18(23(27)28)11-7-5-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H27NO5/c1-4-29-22-16(3)20(25)15(2)19(21(22)26)13-18(23(27)28)11-7-5-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/b18-13+

AuxInfo 1/1/N:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,24,26,25,27,28,29/E:(27,28)/F:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,24,26,25,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20s21;s17;d3s4;d10;d11;d14;s14;s9s23;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.541,-4.3828,0;4.5381,-5.388,0;2.8031,-5.383,0;2.806,-4.3778,0;3.675,-3.8828,0;3.6691,-5.8932,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;5.4042,-5.888,0;1.9342,-5.8779,0;-.4421,-4.4887,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;.4261,-3.9924,0;0,2.0104,0;3.6779,-2.8828,0;3.6662,-6.8932,0;6.9275,-1.0113,0;7.7913,-2.5125,0;1.2943,-3.4962,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4905,-3.7607,0;5.6541,-5.455,0;5.1542,-6.321,0;5.8372,-6.138,0;2.1817,-6.3124,0;1.6867,-5.4434,0;1.4997,-6.1254,0;-.194,-4.9228,0;-.6902,-4.0546,0;-.8762,-4.7368,0;1.4822,-.4364,0;1.9834,.4289,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;.178,-3.5583,0;.6742,-4.4265,0;8.2247,-2.2632,0;

Duplicates CHEMBL106254

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.sdf

Formula	C₂₃H₂₇NO₅
MW	397.47
InChIKey	SPXOLXKNGOCASC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.9743
PSA	93.56
MR	110.643
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.98939
PM7_Total_Energy_ev	-4851.51263
PM7_Electronic_Energy_ev	-39708.85431
PM7_Dipole_Debye	5.27672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-1.979
PM7_COSMO_Area_square_ang	432.61
PM7_COSMO_Volue_cubic_ang	493.66
PM7_Electron_Affinity_ev	1.979
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.946
PM7_Electronigativity_ev	5.946
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	4.456127552306529
OPENEYE_Name	(2~{E})-2-[(5-ethoxy-2,4-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoic acid
SMILES	c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)OCC)C)C)C(=O)O
Canonical_SMILES	CCOC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C
InChI	1/C23H27NO5/c1-4-29-22-16(3)20(25)15(2)19(21(22)26)13-18(23(27)28)11-7-5-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H27NO5/c1-4-29-22-16(3)20(25)15(2)19(21(22)26)13-18(23(27)28)11-7-5-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/b18-13+
AuxInfo	1/1/N:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,24,26,25,27,28,29/E:(27,28)/F:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,24,26,25,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20s21;s17;d3s4;d10;d11;d14;s14;s9s23;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.541,-4.3828,0;4.5381,-5.388,0;2.8031,-5.383,0;2.806,-4.3778,0;3.675,-3.8828,0;3.6691,-5.8932,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;5.4042,-5.888,0;1.9342,-5.8779,0;-.4421,-4.4887,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;.4261,-3.9924,0;0,2.0104,0;3.6779,-2.8828,0;3.6662,-6.8932,0;6.9275,-1.0113,0;7.7913,-2.5125,0;1.2943,-3.4962,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4905,-3.7607,0;5.6541,-5.455,0;5.1542,-6.321,0;5.8372,-6.138,0;2.1817,-6.3124,0;1.6867,-5.4434,0;1.4997,-6.1254,0;-.194,-4.9228,0;-.6902,-4.0546,0;-.8762,-4.7368,0;1.4822,-.4364,0;1.9834,.4289,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;.178,-3.5583,0;.6742,-4.4265,0;8.2247,-2.2632,0;
Duplicates	CHEMBL106254
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106254.sdf