CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199803_p0 (2542799)

Formula C₃₂H₃₀N₂O₈

MW 570.6

InChIKey KPQNZYYSEZBIEF-GLAYEKRENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.47

logP 4.5808

PSA 149.54

MR 162.089

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.00308

PM7_Total_Energy_ev -7068.71836

PM7_Electronic_Energy_ev -65988.76108

PM7_Dipole_Debye 4.69258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 547.17

PM7_COSMO_Volue_cubic_ang 667.72

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.1436885899814473

OPENEYE_Name (1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCCN5CC(=CCC5)C(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCCN1CCC=C(C1)C(=O)O)c1ccc(cc1)O

InChI 1/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)

AuxInfo 1/1/N:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,37,41,35,42,38/E:(4,5)(7,8)(38,39)/F:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,41,37,35,42,38/E:(4,5)(7,8)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3;s4d9;s9;s10d12;s5d6;s7d10;s8d14;;s11;s12d20;d19;s20;s13;s22;s19;s22;s26;s14;s24;;s31;s27s28s31;s21s30;d23;d24;d25;s15s23;s16;s17;s25;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s39;s40;s41;/rC:4.1243,12.397,0;3.2567,10.8945,0;5.8565,8.3887,0;2.61,5.5156,0;3.2538,12.8996,0;2.3862,11.3972,0;6.7202,7.8835,0;1.7395,5.013,0;1.7425,7.0181,0;7.6014,9.3897,0;4.1213,11.3969,0;5.8553,9.3887,0;2.6071,6.5156,0;.872,6.5155,0;6.728,9.891,0;2.3804,12.4023,0;7.5926,8.384,0;.866,5.5104,0;;4.9873,10.8969,0;4.9886,9.8906,0;-.8675,.4975,0;5.8602,11.3991,0;3.4731,7.0156,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0074,7.0181,0;3.4731,8.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,9.0156,0;5.8606,12.3991,0;4.3391,6.5156,0;-2.5995,.495,0;6.7344,10.8951,0;1.5144,12.9023,0;8.4557,7.879,0;-1.7313,-1.0038,0;0,5.0104,0;4.5577,12.6463,0;3.2574,10.3945,0;5.4229,8.1397,0;3.0434,5.2662,0;3.2553,13.3996,0;1.9539,11.1459,0;6.7181,7.3835,0;1.7409,4.513,0;1.7432,7.5181,0;8.0351,9.6384,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2439,6.5858,0;.2587,7.4504,0;-.4249,7.2694,0;2.9731,8.0156,0;3.9731,8.0156,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.0401,9.2656,0;1.5144,13.4023,0;8.4528,7.379,0;-2.164,-1.2544,0;

Duplicates CHEMBL5199803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.sdf

Formula	C₃₂H₃₀N₂O₈
MW	570.6
InChIKey	KPQNZYYSEZBIEF-GLAYEKRENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.47
logP	4.5808
PSA	149.54
MR	162.089
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.00308
PM7_Total_Energy_ev	-7068.71836
PM7_Electronic_Energy_ev	-65988.76108
PM7_Dipole_Debye	4.69258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	547.17
PM7_COSMO_Volue_cubic_ang	667.72
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.1436885899814473
OPENEYE_Name	(1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCCN5CC(=CCC5)C(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCCN1CCC=C(C1)C(=O)O)c1ccc(cc1)O
InChI	1/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C32H30N2O8/c1-19-15-21(6-11-27(19)41-14-13-34-12-2-3-22(18-34)31(38)39)26(37)17-33-30-25-10-9-24(36)16-28(25)42-32(40)29(30)20-4-7-23(35)8-5-20/h3-11,15-16,33,35-36H,2,12-14,17-18H2,1H3,(H,38,39)
AuxInfo	1/1/N:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,37,41,35,42,38/E:(4,5)(7,8)(38,39)/F:29,26,19,1,2,4,5,6,7,3,8,28,31,32,9,10,30,27,14,11,13,22,16,17,12,24,18,15,20,21,25,23,34,33,39,40,36,41,37,35,42,38/E:(4,5)(7,8)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3;s4d9;s9;s10d12;s5d6;s7d10;s8d14;;s11;s12d20;d19;s20;s13;s22;s19;s22;s26;s14;s24;;s31;s27s28s31;s21s30;d23;d24;d25;s15s23;s16;s17;s25;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s39;s40;s41;/rC:4.1243,12.397,0;3.2567,10.8945,0;5.8565,8.3887,0;2.61,5.5156,0;3.2538,12.8996,0;2.3862,11.3972,0;6.7202,7.8835,0;1.7395,5.013,0;1.7425,7.0181,0;7.6014,9.3897,0;4.1213,11.3969,0;5.8553,9.3887,0;2.6071,6.5156,0;.872,6.5155,0;6.728,9.891,0;2.3804,12.4023,0;7.5926,8.384,0;.866,5.5104,0;;4.9873,10.8969,0;4.9886,9.8906,0;-.8675,.4975,0;5.8602,11.3991,0;3.4731,7.0156,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0074,7.0181,0;3.4731,8.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,9.0156,0;5.8606,12.3991,0;4.3391,6.5156,0;-2.5995,.495,0;6.7344,10.8951,0;1.5144,12.9023,0;8.4557,7.879,0;-1.7313,-1.0038,0;0,5.0104,0;4.5577,12.6463,0;3.2574,10.3945,0;5.4229,8.1397,0;3.0434,5.2662,0;3.2553,13.3996,0;1.9539,11.1459,0;6.7181,7.3835,0;1.7409,4.513,0;1.7432,7.5181,0;8.0351,9.6384,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2439,6.5858,0;.2587,7.4504,0;-.4249,7.2694,0;2.9731,8.0156,0;3.9731,8.0156,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.0401,9.2656,0;1.5144,13.4023,0;8.4528,7.379,0;-2.164,-1.2544,0;
Duplicates	CHEMBL5199803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p0.sdf