CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105917 (6174)

Formula C₂₃H₂₇NO₅

MW 397.47

InChIKey FPEYPDQVYMVOLD-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 -154.00542

PM7_Total_Energy_ev -4851.51094

PM7_Electronic_Energy_ev -39695.42631

PM7_Dipole_Debye 4.7082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 431.99

PM7_COSMO_Volue_cubic_ang 494.02

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.97

PM7_Electronigativity_ev 5.97

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 4.475251130085384

OPENEYE_Name (2~{E})-2-[(4-ethoxy-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)OCC)C)C(=O)O

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

InChI 1/C23H27NO5/c1-4-29-22-16(3)20(25)19(15(2)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)19(15(2)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:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,27,28,29/E:(27,28)/F:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;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;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;9.5315,-7.5139,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;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;5.6219,-5.7627,0;6.3044,-5.9477,0;9.7741,-3.9427,0;9.2728,-3.0774,0;9.9561,-3.2594,0;9.0315,-7.5154,0;10.0315,-7.5124,0;9.533,-8.0139,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;3.714,-.5736,0;10.0286,-6.5124,0;9.0286,-6.5154,0;7.3609,-.7619,0;

Duplicates CHEMBL105917

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.sdf

Formula	C₂₃H₂₇NO₅
MW	397.47
InChIKey	FPEYPDQVYMVOLD-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	-154.00542
PM7_Total_Energy_ev	-4851.51094
PM7_Electronic_Energy_ev	-39695.42631
PM7_Dipole_Debye	4.7082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	431.99
PM7_COSMO_Volue_cubic_ang	494.02
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.97
PM7_Electronigativity_ev	5.97
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	4.475251130085384
OPENEYE_Name	(2~{E})-2-[(4-ethoxy-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)OCC)C)C(=O)O
Canonical_SMILES	CCOC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCCc1cccnc1
InChI	1/C23H27NO5/c1-4-29-22-16(3)20(25)19(15(2)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)19(15(2)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:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,27,28,29/E:(27,28)/F:17,15,16,23,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;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;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;9.5315,-7.5139,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;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;5.6219,-5.7627,0;6.3044,-5.9477,0;9.7741,-3.9427,0;9.2728,-3.0774,0;9.9561,-3.2594,0;9.0315,-7.5154,0;10.0315,-7.5124,0;9.533,-8.0139,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;3.714,-.5736,0;10.0286,-6.5124,0;9.0286,-6.5154,0;7.3609,-.7619,0;
Duplicates	CHEMBL105917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105917.sdf