CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199875 (2542869)

Formula C₃₁H₂₀F₂N₂O₇

MW 570.51

InChIKey RBKUVYZVYBRZRO-YNDYHMGXNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 5.791

PSA 149.1

MR 153.824

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.42981

PM7_Total_Energy_ev -7446.81835

PM7_Electronic_Energy_ev -57523.31367

PM7_Dipole_Debye 2.17483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 555.82

PM7_COSMO_Volue_cubic_ang 618.06

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.4344047872340426

OPENEYE_Name (~{E})-3-(3,4-difluorophenyl)-~{N}-[9-oxo-7-[[(~{E})-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]xanthen-2-yl]prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)C=Cc5cc(c(c(c5)O)O)O)F)F

Canonical_SMILES O=C(Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)/C=C/c1ccc(c(c1)F)F)/C=C/c1cc(O)c(c(c1)O)O

InChI 1/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/f/h34-35H

InChI_3D 1S/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/b9-2+,10-3+

AuxInfo 1/1/N:1,26,27,2,3,6,4,5,28,29,11,9,10,7,8,14,15,16,17,12,13,23,24,20,21,18,19,30,31,25,22,41,42,32,33,38,39,35,36,34,40,37/E:(12,13)(24,25)(36,37)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;;;;;;s7;s8;s1d11;d9s10;s2d7;s3d8;s4d12;s5d13;s9;d10;d20s21;s6;s11d23;s12s13;s14;s15;w26;w27;s28;s29;s16s30;s17s31;d25;d30;d31;s18s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s32;s33;s38;s39;s40;/rC:-5.1969,-.014,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-6.0666,.4797,0;.8679,.5079,0;4.3415,.5094,0;7.8136,4.5011,0;8.6801,2.9979,0;-4.336,1.4925,0;1.7358,0,0;3.4735,.0022,0;-4.3316,.4873,0;7.8159,3.501,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.6845,5.0031,0;9.551,3.4999,0;9.5576,4.505,0;-6.071,1.4849,0;-5.2057,1.9964,0;2.6012,.5067,0;-3.4641,-.0102,0;6.9495,3.0016,0;-2.5995,.4924,0;6.9488,2.0016,0;-1.732,-.0051,0;6.0824,1.5022,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.7291,-1.0051,0;5.2168,2.0028,0;2.6038,-1.5046,0;8.6822,6.0031,0;10.4152,2.9968,0;10.424,5.0045,0;-6.9406,1.9785,0;-5.2101,2.9964,0;-5.1947,-.514,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-6.4981,.2272,0;.8679,1.0079,0;4.3406,1.0094,0;7.3804,4.7507,0;8.6791,2.4979,0;-3.9033,1.7431,0;-3.4626,-.5102,0;6.5167,3.2519,0;-2.601,.9924,0;7.3817,1.7513,0;-.869,.9975,0;6.5146,.2519,0;8.2487,6.2521,0;10.8491,3.2452,0;10.4243,5.5045,0;

Duplicates CHEMBL5199875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.sdf

Formula	C₃₁H₂₀F₂N₂O₇
MW	570.51
InChIKey	RBKUVYZVYBRZRO-YNDYHMGXNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	5.791
PSA	149.1
MR	153.824
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.42981
PM7_Total_Energy_ev	-7446.81835
PM7_Electronic_Energy_ev	-57523.31367
PM7_Dipole_Debye	2.17483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	555.82
PM7_COSMO_Volue_cubic_ang	618.06
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.4344047872340426
OPENEYE_Name	(~{E})-3-(3,4-difluorophenyl)-~{N}-[9-oxo-7-[[(~{E})-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]xanthen-2-yl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)C=Cc5cc(c(c(c5)O)O)O)F)F
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)/C=C/c1ccc(c(c1)F)F)/C=C/c1cc(O)c(c(c1)O)O
InChI	1/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/f/h34-35H
InChI_3D	1S/C31H20F2N2O7/c32-22-6-1-16(11-23(22)33)2-9-28(38)34-18-4-7-26-20(14-18)30(40)21-15-19(5-8-27(21)42-26)35-29(39)10-3-17-12-24(36)31(41)25(37)13-17/h1-15,36-37,41H,(H,34,38)(H,35,39)/b9-2+,10-3+
AuxInfo	1/1/N:1,26,27,2,3,6,4,5,28,29,11,9,10,7,8,14,15,16,17,12,13,23,24,20,21,18,19,30,31,25,22,41,42,32,33,38,39,35,36,34,40,37/E:(12,13)(24,25)(36,37)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;;;;;;s7;s8;s1d11;d9s10;s2d7;s3d8;s4d12;s5d13;s9;d10;d20s21;s6;s11d23;s12s13;s14;s15;w26;w27;s28;s29;s16s30;s17s31;d25;d30;d31;s18s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s32;s33;s38;s39;s40;/rC:-5.1969,-.014,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-6.0666,.4797,0;.8679,.5079,0;4.3415,.5094,0;7.8136,4.5011,0;8.6801,2.9979,0;-4.336,1.4925,0;1.7358,0,0;3.4735,.0022,0;-4.3316,.4873,0;7.8159,3.501,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.6845,5.0031,0;9.551,3.4999,0;9.5576,4.505,0;-6.071,1.4849,0;-5.2057,1.9964,0;2.6012,.5067,0;-3.4641,-.0102,0;6.9495,3.0016,0;-2.5995,.4924,0;6.9488,2.0016,0;-1.732,-.0051,0;6.0824,1.5022,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.7291,-1.0051,0;5.2168,2.0028,0;2.6038,-1.5046,0;8.6822,6.0031,0;10.4152,2.9968,0;10.424,5.0045,0;-6.9406,1.9785,0;-5.2101,2.9964,0;-5.1947,-.514,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-6.4981,.2272,0;.8679,1.0079,0;4.3406,1.0094,0;7.3804,4.7507,0;8.6791,2.4979,0;-3.9033,1.7431,0;-3.4626,-.5102,0;6.5167,3.2519,0;-2.601,.9924,0;7.3817,1.7513,0;-.869,.9975,0;6.5146,.2519,0;8.2487,6.2521,0;10.8491,3.2452,0;10.4243,5.5045,0;
Duplicates	CHEMBL5199875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199875.sdf