CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107827 (8370)

Formula C₂₈H₃₇NO₅

MW 467.6

InChIKey WQNYHHOFMJRVBI-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 -178.99751

PM7_Total_Energy_ev -5601.31124

PM7_Electronic_Energy_ev -49959.17821

PM7_Dipole_Debye 5.33289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -1.97

PM7_COSMO_Area_square_ang 536.07

PM7_COSMO_Volue_cubic_ang 603.57

PM7_Electron_Affinity_ev 1.97

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.9395

PM7_Electronigativity_ev 5.9395

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 4.443589904270059

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

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

InChI 1/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)20(2)24(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)20(2)24(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:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,11,10,9,14,29,31,30,32,33,34/E:(32,33)/F:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,11,10,9,14,29,31,30,33,32,34/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;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;4.6056,4.6882,0;4.1056,5.5602,0;5.6106,6.4234,0;6.1107,5.5514,0;5.6057,4.6882,0;4.6055,6.4322,0;4.1044,3.8229,0;4.6031,2.9562,0;5.6031,2.9547,0;3.1056,5.5602,0;6.1157,7.2864,0;10.5843,-.5303,0;1.7328,-.0038,0;4.1019,2.0909,0;10.088,.3379,0;2.5981,-.505,0;3.6006,1.2256,0;9.5918,1.2061,0;3.0994,.3603,0;9.0956,2.0742,0;8.5994,2.9424,0;8.1031,3.8106,0;7.6069,4.6788,0;0,2.0104,0;6.1032,3.8208,0;4.108,7.2997,0;6.1044,3.82,0;6.1019,2.088,0;7.1107,5.547,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6044,3.8237,0;3.1056,5.0602,0;3.1055,6.0602,0;2.6056,5.5601,0;5.6841,7.539,0;6.5472,7.0339,0;6.3682,7.718,0;10.1502,-.7784,0;11.0184,-.2822,0;10.8324,-.9644,0;1.9834,.4289,0;1.4822,-.4364,0;4.5345,1.8403,0;3.6692,2.3415,0;10.5221,.586,0;9.6539,.0897,0;3.0307,-.7556,0;2.3475,-.9377,0;4.0333,.975,0;3.168,1.4762,0;10.0259,1.4542,0;9.1577,.9579,0;2.6667,.6109,0;3.532,.1097,0;9.5297,2.3224,0;8.6615,1.8261,0;9.0335,3.1906,0;8.1653,2.6943,0;8.5372,4.0587,0;7.669,3.5625,0;8.041,4.9269,0;7.1728,4.4307,0;6.6019,2.0873,0;

Duplicates CHEMBL107827

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.sdf

Formula	C₂₈H₃₇NO₅
MW	467.6
InChIKey	WQNYHHOFMJRVBI-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	-178.99751
PM7_Total_Energy_ev	-5601.31124
PM7_Electronic_Energy_ev	-49959.17821
PM7_Dipole_Debye	5.33289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-1.97
PM7_COSMO_Area_square_ang	536.07
PM7_COSMO_Volue_cubic_ang	603.57
PM7_Electron_Affinity_ev	1.97
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.9395
PM7_Electronigativity_ev	5.9395
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	4.443589904270059
OPENEYE_Name	(2~{E})-2-[(5-heptoxy-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)OCCCCCCC)C)C)C(=O)O
Canonical_SMILES	CCCCCCCOC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C
InChI	1/C28H37NO5/c1-4-5-6-7-11-17-34-27-21(3)25(30)20(2)24(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)20(2)24(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:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,11,10,9,14,29,31,30,32,33,34/E:(32,33)/F:17,15,16,20,23,25,26,24,21,22,27,1,18,2,19,3,28,12,4,7,8,5,13,6,11,10,9,14,29,31,30,33,32,34/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;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;4.6056,4.6882,0;4.1056,5.5602,0;5.6106,6.4234,0;6.1107,5.5514,0;5.6057,4.6882,0;4.6055,6.4322,0;4.1044,3.8229,0;4.6031,2.9562,0;5.6031,2.9547,0;3.1056,5.5602,0;6.1157,7.2864,0;10.5843,-.5303,0;1.7328,-.0038,0;4.1019,2.0909,0;10.088,.3379,0;2.5981,-.505,0;3.6006,1.2256,0;9.5918,1.2061,0;3.0994,.3603,0;9.0956,2.0742,0;8.5994,2.9424,0;8.1031,3.8106,0;7.6069,4.6788,0;0,2.0104,0;6.1032,3.8208,0;4.108,7.2997,0;6.1044,3.82,0;6.1019,2.088,0;7.1107,5.547,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6044,3.8237,0;3.1056,5.0602,0;3.1055,6.0602,0;2.6056,5.5601,0;5.6841,7.539,0;6.5472,7.0339,0;6.3682,7.718,0;10.1502,-.7784,0;11.0184,-.2822,0;10.8324,-.9644,0;1.9834,.4289,0;1.4822,-.4364,0;4.5345,1.8403,0;3.6692,2.3415,0;10.5221,.586,0;9.6539,.0897,0;3.0307,-.7556,0;2.3475,-.9377,0;4.0333,.975,0;3.168,1.4762,0;10.0259,1.4542,0;9.1577,.9579,0;2.6667,.6109,0;3.532,.1097,0;9.5297,2.3224,0;8.6615,1.8261,0;9.0335,3.1906,0;8.1653,2.6943,0;8.5372,4.0587,0;7.669,3.5625,0;8.041,4.9269,0;7.1728,4.4307,0;6.6019,2.0873,0;
Duplicates	CHEMBL107827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107827.sdf