CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191298 (2533598)

Formula C₂₇H₃₂O₄

MW 420.55

InChIKey DOJJGPRMOVKBFU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 6.4284

PSA 71.44

MR 126.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.56334

PM7_Total_Energy_ev -4929.37149

PM7_Electronic_Energy_ev -45346.16285

PM7_Dipole_Debye 2.10306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.739

PM7_COSMO_Area_square_ang 436.08

PM7_COSMO_Volue_cubic_ang 555.28

PM7_Electron_Affinity_ev 1.739

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 4.005858640150497

OPENEYE_Name (2~{Z},6~{E})-6-methyl-9-(6-methyl-5,8-dioxo-2-naphthyl)-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

SMILES c1cc(cc2c1C(=O)C(=CC2=O)C)CCC=C(C)CCC=C(C(=O)O)CCC=C(C)C

Canonical_SMILES C/C(=CCCc1ccc2c(c1)C(=O)C=C(C2=O)C)/CC/C=C(C(=O)O)/CCC=C(C)C

InChI 1/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)25(28)16-20(4)26(23)29/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)25(28)16-20(4)26(23)29/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/b19-9+,22-13-

AuxInfo 1/1/N:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,9,8,17,29,28,30,31/E:(1,2)(30,31)/F:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,9,8,17,29,28,31,30/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s7;d7s8;;;;w11;d12;w13;s14;s10;s15;s15;s16;s6;s11;s13s22;s12;s14s25;s16s23;d8;d9;d17;s17;s1;s2;s3;s7;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;-6.0586,-2.5086,0;-9.5213,-3.5135,0;-2.5959,-1.5037,0;-6.9254,-2.0098,0;-9.5199,-4.5135,0;-3.4627,-1.0049,0;-6.9268,-1.0098,0;4.3394,1.5081,0;-8.6531,-5.0123,0;-10.3852,-5.0148,0;-3.4641,-.0049,0;-.8653,-.5012,0;-5.1933,-2.0074,0;-1.7306,-1.0025,0;-8.656,-3.0123,0;-7.7907,-2.5111,0;-4.328,-1.5062,0;2.5985,2.5124,0;2.6037,-1.4989,0;-7.7935,-.5111,0;-6.0615,-.5086,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;-6.0579,-3.0086,0;-9.9547,-3.2641,0;-2.5952,-2.0037,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-8.4038,-4.5789,0;-8.9025,-5.4457,0;-8.2198,-5.2617,0;-10.1346,-5.4474,0;-10.6358,-4.5821,0;-10.8178,-5.2654,0;-2.9641,-.0042,0;-3.9641,-.0056,0;-3.4648,.4951,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.9427,-2.44,0;-5.4439,-1.5747,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-8.4054,-3.445,0;-8.9066,-2.5796,0;-8.0413,-2.0784,0;-7.5401,-2.9437,0;-4.5786,-1.0735,0;-4.0774,-1.9388,0;-6.0622,-.0086,0;

Duplicates CHEMBL5191298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.sdf

Formula	C₂₇H₃₂O₄
MW	420.55
InChIKey	DOJJGPRMOVKBFU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	6.4284
PSA	71.44
MR	126.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.56334
PM7_Total_Energy_ev	-4929.37149
PM7_Electronic_Energy_ev	-45346.16285
PM7_Dipole_Debye	2.10306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.739
PM7_COSMO_Area_square_ang	436.08
PM7_COSMO_Volue_cubic_ang	555.28
PM7_Electron_Affinity_ev	1.739
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	4.005858640150497
OPENEYE_Name	(2~{Z},6~{E})-6-methyl-9-(6-methyl-5,8-dioxo-2-naphthyl)-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILES	c1cc(cc2c1C(=O)C(=CC2=O)C)CCC=C(C)CCC=C(C(=O)O)CCC=C(C)C
Canonical_SMILES	C/C(=CCCc1ccc2c(c1)C(=O)C=C(C2=O)C)/CC/C=C(C(=O)O)/CCC=C(C)C
InChI	1/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)25(28)16-20(4)26(23)29/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H32O4/c1-18(2)8-5-12-22(27(30)31)13-7-10-19(3)9-6-11-21-14-15-23-24(17-21)25(28)16-20(4)26(23)29/h8-9,13-17H,5-7,10-12H2,1-4H3,(H,30,31)/b19-9+,22-13-
AuxInfo	1/1/N:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,9,8,17,29,28,30,31/E:(1,2)(30,31)/F:19,20,21,18,25,24,23,12,13,27,22,26,11,2,1,7,3,15,16,10,6,14,4,5,9,8,17,29,28,31,30/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s7;d7s8;;;;w11;d12;w13;s14;s10;s15;s15;s16;s6;s11;s13s22;s12;s14s25;s16s23;d8;d9;d17;s17;s1;s2;s3;s7;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;-6.0586,-2.5086,0;-9.5213,-3.5135,0;-2.5959,-1.5037,0;-6.9254,-2.0098,0;-9.5199,-4.5135,0;-3.4627,-1.0049,0;-6.9268,-1.0098,0;4.3394,1.5081,0;-8.6531,-5.0123,0;-10.3852,-5.0148,0;-3.4641,-.0049,0;-.8653,-.5012,0;-5.1933,-2.0074,0;-1.7306,-1.0025,0;-8.656,-3.0123,0;-7.7907,-2.5111,0;-4.328,-1.5062,0;2.5985,2.5124,0;2.6037,-1.4989,0;-7.7935,-.5111,0;-6.0615,-.5086,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;-6.0579,-3.0086,0;-9.9547,-3.2641,0;-2.5952,-2.0037,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-8.4038,-4.5789,0;-8.9025,-5.4457,0;-8.2198,-5.2617,0;-10.1346,-5.4474,0;-10.6358,-4.5821,0;-10.8178,-5.2654,0;-2.9641,-.0042,0;-3.9641,-.0056,0;-3.4648,.4951,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.9427,-2.44,0;-5.4439,-1.5747,0;-1.9812,-.5698,0;-1.48,-1.4351,0;-8.4054,-3.445,0;-8.9066,-2.5796,0;-8.0413,-2.0784,0;-7.5401,-2.9437,0;-4.5786,-1.0735,0;-4.0774,-1.9388,0;-6.0622,-.0086,0;
Duplicates	CHEMBL5191298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191298.sdf