CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105788 (6025)

Formula C₂₈H₃₅NO₅

MW 465.59

InChIKey WFIMBHKGAOVZLV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

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 4.34

logP 5.5347

PSA 93.56

MR 132.564

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.25874

PM7_Total_Energy_ev -5574.1958

PM7_Electronic_Energy_ev -50746.7435

PM7_Dipole_Debye 5.21935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -1.95

PM7_COSMO_Area_square_ang 505.78

PM7_COSMO_Volue_cubic_ang 588.85

PM7_Electron_Affinity_ev 1.95

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -5.9

PM7_Electronigativity_ev 5.9

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 4.406329113924051

OPENEYE_Name (2~{E})-2-[[5-(cyclohexylmethoxy)-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)OCC3CCCCC3)C)C)C(=O)O

Canonical_SMILES OC(=O)/C(=C/C1=C(C)C(=O)C(=C(C1=O)OCC1CCCCC1)C)/CCCCCc1cccnc1

InChI 1/C28H35NO5/c1-19-24(16-23(28(32)33)14-8-4-5-10-21-13-9-15-29-17-21)26(31)27(20(2)25(19)30)34-18-22-11-6-3-7-12-22/h9,13,15-17,22H,3-8,10-12,14,18H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H35NO5/c1-19-24(16-23(28(32)33)14-8-4-5-10-21-13-9-15-29-17-21)26(31)27(20(2)25(19)30)34-18-22-11-6-3-7-12-22/h9,13,15-17,22H,3-8,10-12,14,18H2,1-2H3,(H,32,33)/b23-16+

AuxInfo 1/1/N:21,22,15,28,26,16,17,27,1,23,18,19,2,24,3,12,4,25,7,8,5,20,13,6,11,10,9,14,29,31,30,32,33,34/E:(6,7)(11,12)(32,33)/F:21,22,15,28,26,16,17,27,1,23,18,19,2,24,3,12,4,25,7,8,5,20,13,6,11,10,9,14,29,31,30,33,32,34/E:(6,7)(11,12)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;;s15;s15;s16;s17;s18s19;s7;s8;s5;s13;s20;s23;s24;s26s27;d3s4;d10;d11;d14;s14;s9s25;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;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;10.3628,2.4674,0;10.1944,3.4531,0;9.5971,1.8242,0;9.2506,3.7992,0;8.6533,2.1702,0;8.4753,3.1595,0;3.1056,5.5602,0;6.1157,7.2864,0;1.7328,-.0038,0;4.1019,2.0909,0;7.6069,4.6788,0;2.5981,-.505,0;3.6006,1.2256,0;3.0994,.3603,0;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;10.6122,2.034,0;10.8332,2.6368,0;10.6944,3.451,0;10.2829,3.9452,0;9.3465,1.3915,0;9.98,1.5026,0;9.5025,4.2311,0;8.8696,4.123,0;8.1533,2.1695,0;8.5663,1.6779,0;8.0054,2.9887,0;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;1.9834,.4289,0;1.4822,-.4364,0;4.5345,1.8403,0;3.6692,2.3415,0;8.041,4.9269,0;7.1728,4.4307,0;3.0307,-.7556,0;2.3475,-.9377,0;4.0333,.975,0;3.168,1.4762,0;2.6667,.6109,0;3.532,.1097,0;6.6019,2.0873,0;

Duplicates CHEMBL105788

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.sdf

Formula	C₂₈H₃₅NO₅
MW	465.59
InChIKey	WFIMBHKGAOVZLV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
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	4.34
logP	5.5347
PSA	93.56
MR	132.564
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.25874
PM7_Total_Energy_ev	-5574.1958
PM7_Electronic_Energy_ev	-50746.7435
PM7_Dipole_Debye	5.21935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-1.95
PM7_COSMO_Area_square_ang	505.78
PM7_COSMO_Volue_cubic_ang	588.85
PM7_Electron_Affinity_ev	1.95
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-5.9
PM7_Electronigativity_ev	5.9
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	4.406329113924051
OPENEYE_Name	(2~{E})-2-[[5-(cyclohexylmethoxy)-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)OCC3CCCCC3)C)C)C(=O)O
Canonical_SMILES	OC(=O)/C(=C/C1=C(C)C(=O)C(=C(C1=O)OCC1CCCCC1)C)/CCCCCc1cccnc1
InChI	1/C28H35NO5/c1-19-24(16-23(28(32)33)14-8-4-5-10-21-13-9-15-29-17-21)26(31)27(20(2)25(19)30)34-18-22-11-6-3-7-12-22/h9,13,15-17,22H,3-8,10-12,14,18H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H35NO5/c1-19-24(16-23(28(32)33)14-8-4-5-10-21-13-9-15-29-17-21)26(31)27(20(2)25(19)30)34-18-22-11-6-3-7-12-22/h9,13,15-17,22H,3-8,10-12,14,18H2,1-2H3,(H,32,33)/b23-16+
AuxInfo	1/1/N:21,22,15,28,26,16,17,27,1,23,18,19,2,24,3,12,4,25,7,8,5,20,13,6,11,10,9,14,29,31,30,32,33,34/E:(6,7)(11,12)(32,33)/F:21,22,15,28,26,16,17,27,1,23,18,19,2,24,3,12,4,25,7,8,5,20,13,6,11,10,9,14,29,31,30,33,32,34/E:(6,7)(11,12)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;;s15;s15;s16;s17;s18s19;s7;s8;s5;s13;s20;s23;s24;s26s27;d3s4;d10;d11;d14;s14;s9s25;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;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;10.3628,2.4674,0;10.1944,3.4531,0;9.5971,1.8242,0;9.2506,3.7992,0;8.6533,2.1702,0;8.4753,3.1595,0;3.1056,5.5602,0;6.1157,7.2864,0;1.7328,-.0038,0;4.1019,2.0909,0;7.6069,4.6788,0;2.5981,-.505,0;3.6006,1.2256,0;3.0994,.3603,0;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;10.6122,2.034,0;10.8332,2.6368,0;10.6944,3.451,0;10.2829,3.9452,0;9.3465,1.3915,0;9.98,1.5026,0;9.5025,4.2311,0;8.8696,4.123,0;8.1533,2.1695,0;8.5663,1.6779,0;8.0054,2.9887,0;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;1.9834,.4289,0;1.4822,-.4364,0;4.5345,1.8403,0;3.6692,2.3415,0;8.041,4.9269,0;7.1728,4.4307,0;3.0307,-.7556,0;2.3475,-.9377,0;4.0333,.975,0;3.168,1.4762,0;2.6667,.6109,0;3.532,.1097,0;6.6019,2.0873,0;
Duplicates	CHEMBL105788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105788.sdf