CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107479_p0 (7983)

Formula C₂₈H₃₇NO₅

MW 467.6

InChIKey YLTLBKDFVLVGQD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 8

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 4.96

logP 5.9248

PSA 93.56

MR 134.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.99269

PM7_Total_Energy_ev -5601.30792

PM7_Electronic_Energy_ev -50141.89643

PM7_Dipole_Debye 4.81805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -1.98

PM7_COSMO_Area_square_ang 532.29

PM7_COSMO_Volue_cubic_ang 601.37

PM7_Electron_Affinity_ev 1.98

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.961

PM7_Electronigativity_ev 5.961

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 4.462888847023361

OPENEYE_Name (2~{E})-2-[(4-heptoxy-2,5-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)C)OCCCCCCC)C)C(=O)O

Canonical_SMILES CCCCCCCOC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCCc1cccnc1

InChI 1/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)24(20(2)26(27)31)18-23(28(32)33)15-10-8-9-13-22-14-12-16-29-19-22/h12,14,16,18-19H,4-11,13,15,17H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)24(20(2)26(27)31)18-23(28(32)33)15-10-8-9-13-22-14-12-16-29-19-22/h12,14,16,18-19H,4-11,13,15,17H2,1-3H3,(H,32,33)/b23-18+

AuxInfo 1/1/N:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,10,11,9,14,29,30,31,32,33,34/E:(32,33)/F:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,10,11,9,14,29,30,31,33,32,34/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;s6;w12;s13;s7;s8;;s5;s13;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;d3s4;d10;d11;d14;s14;s9s28;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.9231,-4.0113,0;6.9231,-5.0165,0;8.6581,-4.0113,0;8.6581,-5.0165,0;7.7906,-3.5138,0;7.7906,-5.5242,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;6.0557,-5.5139,0;9.5234,-3.51,0;9.5463,-12.5139,0;1.7328,-.0038,0;5.194,-2.0088,0;9.5434,-11.5139,0;2.5981,-.505,0;4.3287,-1.5075,0;9.5404,-10.5139,0;3.4634,-1.0063,0;9.5375,-9.5139,0;9.5345,-8.5139,0;9.5315,-7.5139,0;9.5286,-6.5139,0;0,2.0104,0;7.7906,-2.5138,0;7.7906,-6.5242,0;7.7913,-2.5125,0;6.9275,-1.0113,0;9.5256,-5.5139,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6245,-3.7594,0;5.8069,-5.0802,0;6.3044,-5.9477,0;5.6219,-5.7627,0;9.7741,-3.9427,0;9.2728,-3.0774,0;9.9561,-3.2594,0;9.0463,-12.5154,0;10.0463,-12.5124,0;9.5478,-13.0139,0;1.4822,-.4364,0;1.9834,.4289,0;4.9434,-2.4414,0;5.4446,-1.5761,0;10.0434,-11.5124,0;9.0434,-11.5154,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0781,-1.9402,0;4.5793,-1.0749,0;10.0404,-10.5124,0;9.0404,-10.5154,0;3.2128,-1.4389,0;3.714,-.5736,0;10.0374,-9.5124,0;9.0375,-9.5154,0;10.0345,-8.5124,0;9.0345,-8.5154,0;10.0315,-7.5124,0;9.0316,-7.5154,0;10.0286,-6.5124,0;9.0286,-6.5154,0;7.3609,-.7619,0;

Duplicates CHEMBL107479_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.sdf

Formula	C₂₈H₃₇NO₅
MW	467.6
InChIKey	YLTLBKDFVLVGQD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	8
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	4.96
logP	5.9248
PSA	93.56
MR	134.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.99269
PM7_Total_Energy_ev	-5601.30792
PM7_Electronic_Energy_ev	-50141.89643
PM7_Dipole_Debye	4.81805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-1.98
PM7_COSMO_Area_square_ang	532.29
PM7_COSMO_Volue_cubic_ang	601.37
PM7_Electron_Affinity_ev	1.98
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.961
PM7_Electronigativity_ev	5.961
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	4.462888847023361
OPENEYE_Name	(2~{E})-2-[(4-heptoxy-2,5-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)C)OCCCCCCC)C)C(=O)O
Canonical_SMILES	CCCCCCCOC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCCc1cccnc1
InChI	1/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)24(20(2)26(27)31)18-23(28(32)33)15-10-8-9-13-22-14-12-16-29-19-22/h12,14,16,18-19H,4-11,13,15,17H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)24(20(2)26(27)31)18-23(28(32)33)15-10-8-9-13-22-14-12-16-29-19-22/h12,14,16,18-19H,4-11,13,15,17H2,1-3H3,(H,32,33)/b23-18+
AuxInfo	1/1/N:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,10,11,9,14,29,30,31,32,33,34/E:(32,33)/F:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,10,11,9,14,29,30,31,33,32,34/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;s6;w12;s13;s7;s8;;s5;s13;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;d3s4;d10;d11;d14;s14;s9s28;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.9231,-4.0113,0;6.9231,-5.0165,0;8.6581,-4.0113,0;8.6581,-5.0165,0;7.7906,-3.5138,0;7.7906,-5.5242,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;6.0557,-5.5139,0;9.5234,-3.51,0;9.5463,-12.5139,0;1.7328,-.0038,0;5.194,-2.0088,0;9.5434,-11.5139,0;2.5981,-.505,0;4.3287,-1.5075,0;9.5404,-10.5139,0;3.4634,-1.0063,0;9.5375,-9.5139,0;9.5345,-8.5139,0;9.5315,-7.5139,0;9.5286,-6.5139,0;0,2.0104,0;7.7906,-2.5138,0;7.7906,-6.5242,0;7.7913,-2.5125,0;6.9275,-1.0113,0;9.5256,-5.5139,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6245,-3.7594,0;5.8069,-5.0802,0;6.3044,-5.9477,0;5.6219,-5.7627,0;9.7741,-3.9427,0;9.2728,-3.0774,0;9.9561,-3.2594,0;9.0463,-12.5154,0;10.0463,-12.5124,0;9.5478,-13.0139,0;1.4822,-.4364,0;1.9834,.4289,0;4.9434,-2.4414,0;5.4446,-1.5761,0;10.0434,-11.5124,0;9.0434,-11.5154,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0781,-1.9402,0;4.5793,-1.0749,0;10.0404,-10.5124,0;9.0404,-10.5154,0;3.2128,-1.4389,0;3.714,-.5736,0;10.0374,-9.5124,0;9.0375,-9.5154,0;10.0345,-8.5124,0;9.0345,-8.5154,0;10.0315,-7.5124,0;9.0316,-7.5154,0;10.0286,-6.5124,0;9.0286,-6.5154,0;7.3609,-.7619,0;
Duplicates	CHEMBL107479_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107479_p0.sdf