CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199803_p7 (2542800)

Formula C₃₂H₃₀N₂O₈

MW 570.6

InChIKey KPQNZYYSEZBIEF-ZYMSVLFVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 5

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 0.24

logP 4.795

PSA 150.74

MR 163.052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.30883

PM7_Total_Energy_ev -7066.8677

PM7_Electronic_Energy_ev -69521.74425

PM7_Dipole_Debye 24.00912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 513.17

PM7_COSMO_Volue_cubic_ang 667.98

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 3.5485727992689613

OPENEYE_Name (1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCC[NH+]5CC(=CCC5)C(=O)[O-])O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCC[N@H+]1CCC=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/h34H

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)/p+1

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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.3867,10.9408,0;3.0599,9.8229,0;.1365,11.9423,0;-2.1219,8.2417,0;5.0344,10.1721,0;3.7076,9.0542,0;-.5125,12.7039,0;-2.4639,7.2965,0;-.4904,7.6515,0;.8156,13.8358,0;3.4027,10.7623,0;1.1212,12.1167,0;-1.1369,8.4145,0;-.8323,6.7063,0;1.4624,13.064,0;4.6981,9.2249,0;-.173,13.6505,0;-1.8208,6.524,0;;2.7584,11.527,0;1.7675,11.3516,0;-.8675,.4975,0;3.0995,12.4745,0;-.7968,9.3548,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1858,5.9434,0;.1877,9.5304,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.1722,9.706,0;4.0839,12.6505,0;-1.441,10.1196,0;-2.5995,.495,0;2.4499,13.2466,0;5.3425,8.4602,0;-.8216,14.4116,0;-1.7313,-1.0038,0;-2.4161,4.8783,0;4.556,11.4113,0;2.5675,9.7358,0;-.0325,11.4717,0;-2.4435,8.6246,0;5.5263,10.2614,0;3.5361,8.5845,0;-1.0043,12.614,0;-2.9564,7.2101,0;.0017,7.74,0;.9842,14.3065,0;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;-.5672,5.6201,0;.1957,6.2667,0;.1375,5.562,0;.2755,9.0382,0;.0999,10.0226,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.4943,9.3236,0;5.8347,8.548,0;-1.3134,14.321,0;.3221,2.3928,0;

Duplicates CHEMBL5199803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.sdf

Formula	C₃₂H₃₀N₂O₈
MW	570.6
InChIKey	KPQNZYYSEZBIEF-ZYMSVLFVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	5
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	0.24
logP	4.795
PSA	150.74
MR	163.052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.30883
PM7_Total_Energy_ev	-7066.8677
PM7_Electronic_Energy_ev	-69521.74425
PM7_Dipole_Debye	24.00912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	513.17
PM7_COSMO_Volue_cubic_ang	667.98
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	3.5485727992689613
OPENEYE_Name	(1~{S})-1-[2-[4-[2-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxo-chromen-4-yl]amino]acetyl]-2-methyl-phenoxy]ethyl]-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)NCC(=O)c4ccc(c(c4)C)OCC[NH+]5CC(=CCC5)C(=O)[O-])O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2NCC(=O)c1ccc(c(c1)C)OCC[N@H+]1CCC=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/h34H
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)/p+1
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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.3867,10.9408,0;3.0599,9.8229,0;.1365,11.9423,0;-2.1219,8.2417,0;5.0344,10.1721,0;3.7076,9.0542,0;-.5125,12.7039,0;-2.4639,7.2965,0;-.4904,7.6515,0;.8156,13.8358,0;3.4027,10.7623,0;1.1212,12.1167,0;-1.1369,8.4145,0;-.8323,6.7063,0;1.4624,13.064,0;4.6981,9.2249,0;-.173,13.6505,0;-1.8208,6.524,0;;2.7584,11.527,0;1.7675,11.3516,0;-.8675,.4975,0;3.0995,12.4745,0;-.7968,9.3548,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1858,5.9434,0;.1877,9.5304,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.1722,9.706,0;4.0839,12.6505,0;-1.441,10.1196,0;-2.5995,.495,0;2.4499,13.2466,0;5.3425,8.4602,0;-.8216,14.4116,0;-1.7313,-1.0038,0;-2.4161,4.8783,0;4.556,11.4113,0;2.5675,9.7358,0;-.0325,11.4717,0;-2.4435,8.6246,0;5.5263,10.2614,0;3.5361,8.5845,0;-1.0043,12.614,0;-2.9564,7.2101,0;.0017,7.74,0;.9842,14.3065,0;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;-.5672,5.6201,0;.1957,6.2667,0;.1375,5.562,0;.2755,9.0382,0;.0999,10.0226,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.4943,9.3236,0;5.8347,8.548,0;-1.3134,14.321,0;.3221,2.3928,0;
Duplicates	CHEMBL5199803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199803_p7.sdf