CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195740 (2538472)

Formula C₂₅H₂₃NO₉

MW 481.46

InChIKey ARBLYNSLBGFYKG-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.9594

PSA 137.55

MR 126.369

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.69941

PM7_Total_Energy_ev -6220.83092

PM7_Electronic_Energy_ev -46463.41721

PM7_Dipole_Debye 1.93611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 501.59

PM7_COSMO_Volue_cubic_ang 550.29

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.0786416993464054

OPENEYE_Name 2-[4-[(~{E})-2-[5-[(~{E})-2-[4-(carboxymethoxy)-3-methoxy-phenyl]vinyl]isoxazol-3-yl]vinyl]-2-methoxy-phenoxy]acetic acid

SMILES c1cc(c(cc1C=Cc2cc(on2)C=Cc3ccc(c(c3)OC)OCC(=O)O)OC)OCC(=O)O

Canonical_SMILES COc1cc(/C=C/c2noc(c2)/C=C/c2ccc(c(c2)OC)OCC(=O)O)ccc1OCC(=O)O

InChI 1/C25H23NO9/c1-31-22-11-16(5-9-20(22)33-14-24(27)28)3-7-18-13-19(35-26-18)8-4-17-6-10-21(23(12-17)32-2)34-15-25(29)30/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C25H23NO9/c1-31-22-11-16(5-9-20(22)33-14-24(27)28)3-7-18-13-19(35-26-18)8-4-17-6-10-21(23(12-17)32-2)34-15-25(29)30/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)/b7-3+,8-4+

AuxInfo 1/1/N:22,23,16,17,1,2,18,19,3,4,5,6,7,24,25,8,9,14,15,10,11,12,13,20,21,26,27,30,28,31,32,33,34,35,29/E:(27,28)(29,30)/F:22,23,16,17,1,2,18,19,3,4,5,6,7,24,25,8,9,14,15,10,11,12,13,20,21,26,30,27,31,28,32,33,34,35,29/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s4;s5d10;s6d11;s7;d7;s8;s9;s14w16;s15w17;;;;;s20;s21;d14;d20;d21;s15s26;s20;s21;s12s22;s13s23;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s31;/rC:2.7632,-2.4298,0;-3.6956,.2312,0;3.3465,-3.2421,0;-4.6481,.5357,0;4.1697,-1.4137,0;-3.1626,1.8825,0;;3.1698,-1.5161,0;-2.9517,.8996,0;4.3465,-3.1397,0;-4.859,1.5186,0;4.7632,-2.225,0;-4.1172,2.1969,0;1.0015,0,0;-.3065,.9518,0;2.583,-.7064,0;-2.0006,.591,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.106,-5.7745,0;-7.2913,.4776,0;6.3436,-2.9337,0;-5.2786,3.4819,0;4.5179,-4.8632,0;-6.5514,1.1503,0;1.3133,.9518,0;4.6893,-6.5868,0;-8.2439,.782,0;.5008,1.5426,0;3.1109,-5.8734,0;-7.0787,-.4995,0;5.758,-2.1231,0;-4.327,3.1747,0;4.9297,-3.952,0;-5.8115,1.823,0;2.2658,-2.4807,0;-3.5907,-.2576,0;3.1413,-3.698,0;-5.0186,.1999,0;4.373,-.9569,0;-2.7906,2.2166,0;-.2944,-.4041,0;2.7869,-.2499,0;-1.8964,.102,0;1.3844,-1.2663,0;-1.3618,1.7495,0;5.9383,-3.2265,0;6.7489,-2.6408,0;6.6364,-3.3389,0;-5.4322,3.0061,0;-5.125,3.9577,0;-5.7544,3.6355,0;4.9735,-5.0692,0;4.0623,-4.6573,0;-6.8878,1.5203,0;-6.2151,.7803,0;2.905,-6.3291,0;-7.4487,-.8359,0;

Duplicates CHEMBL5195740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.sdf

Formula	C₂₅H₂₃NO₉
MW	481.46
InChIKey	ARBLYNSLBGFYKG-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.9594
PSA	137.55
MR	126.369
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.69941
PM7_Total_Energy_ev	-6220.83092
PM7_Electronic_Energy_ev	-46463.41721
PM7_Dipole_Debye	1.93611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	501.59
PM7_COSMO_Volue_cubic_ang	550.29
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.0786416993464054
OPENEYE_Name	2-[4-[(~{E})-2-[5-[(~{E})-2-[4-(carboxymethoxy)-3-methoxy-phenyl]vinyl]isoxazol-3-yl]vinyl]-2-methoxy-phenoxy]acetic acid
SMILES	c1cc(c(cc1C=Cc2cc(on2)C=Cc3ccc(c(c3)OC)OCC(=O)O)OC)OCC(=O)O
Canonical_SMILES	COc1cc(/C=C/c2noc(c2)/C=C/c2ccc(c(c2)OC)OCC(=O)O)ccc1OCC(=O)O
InChI	1/C25H23NO9/c1-31-22-11-16(5-9-20(22)33-14-24(27)28)3-7-18-13-19(35-26-18)8-4-17-6-10-21(23(12-17)32-2)34-15-25(29)30/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C25H23NO9/c1-31-22-11-16(5-9-20(22)33-14-24(27)28)3-7-18-13-19(35-26-18)8-4-17-6-10-21(23(12-17)32-2)34-15-25(29)30/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)/b7-3+,8-4+
AuxInfo	1/1/N:22,23,16,17,1,2,18,19,3,4,5,6,7,24,25,8,9,14,15,10,11,12,13,20,21,26,27,30,28,31,32,33,34,35,29/E:(27,28)(29,30)/F:22,23,16,17,1,2,18,19,3,4,5,6,7,24,25,8,9,14,15,10,11,12,13,20,21,26,30,27,31,28,32,33,34,35,29/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s4;s5d10;s6d11;s7;d7;s8;s9;s14w16;s15w17;;;;;s20;s21;d14;d20;d21;s15s26;s20;s21;s12s22;s13s23;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;s31;/rC:2.7632,-2.4298,0;-3.6956,.2312,0;3.3465,-3.2421,0;-4.6481,.5357,0;4.1697,-1.4137,0;-3.1626,1.8825,0;;3.1698,-1.5161,0;-2.9517,.8996,0;4.3465,-3.1397,0;-4.859,1.5186,0;4.7632,-2.225,0;-4.1172,2.1969,0;1.0015,0,0;-.3065,.9518,0;2.583,-.7064,0;-2.0006,.591,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.106,-5.7745,0;-7.2913,.4776,0;6.3436,-2.9337,0;-5.2786,3.4819,0;4.5179,-4.8632,0;-6.5514,1.1503,0;1.3133,.9518,0;4.6893,-6.5868,0;-8.2439,.782,0;.5008,1.5426,0;3.1109,-5.8734,0;-7.0787,-.4995,0;5.758,-2.1231,0;-4.327,3.1747,0;4.9297,-3.952,0;-5.8115,1.823,0;2.2658,-2.4807,0;-3.5907,-.2576,0;3.1413,-3.698,0;-5.0186,.1999,0;4.373,-.9569,0;-2.7906,2.2166,0;-.2944,-.4041,0;2.7869,-.2499,0;-1.8964,.102,0;1.3844,-1.2663,0;-1.3618,1.7495,0;5.9383,-3.2265,0;6.7489,-2.6408,0;6.6364,-3.3389,0;-5.4322,3.0061,0;-5.125,3.9577,0;-5.7544,3.6355,0;4.9735,-5.0692,0;4.0623,-4.6573,0;-6.8878,1.5203,0;-6.2151,.7803,0;2.905,-6.3291,0;-7.4487,-.8359,0;
Duplicates	CHEMBL5195740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195740.sdf