CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191351 (2533666)

Formula C₃₄H₂₆F₂N₂O₇

MW 612.59

InChIKey GNSWSLSNNILBAP-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.23

logP 6.7

PSA 116.1

MR 167.231

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.8494

PM7_Total_Energy_ev -7895.33454

PM7_Electronic_Energy_ev -65002.60917

PM7_Dipole_Debye 6.60495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 607.93

PM7_COSMO_Volue_cubic_ang 685.73

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.368173493975904

OPENEYE_Name (~{E})-3-(3,4-difluorophenyl)-~{N}-[9-oxo-7-[[(~{E})-3-(3,4,5-trimethoxyphenyl)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)OC)OC)OC)F)F

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccc3c(c2)c(=O)c2c(o3)ccc(c2)NC(=O)/C=C/c2ccc(c(c2)F)F)cc(c1OC)OC

InChI 1/C34H26F2N2O7/c1-42-29-15-20(16-30(43-2)34(29)44-3)6-13-32(40)38-22-8-11-28-24(18-22)33(41)23-17-21(7-10-27(23)45-28)37-31(39)12-5-19-4-9-25(35)26(36)14-19/h4-18H,1-3H3,(H,37,39)(H,38,40)/f/h37-38H

InChI_3D 1S/C34H26F2N2O7/c1-42-29-15-20(16-30(43-2)34(29)44-3)6-13-32(40)38-22-8-11-28-24(18-22)33(41)23-17-21(7-10-27(23)45-28)37-31(39)12-5-19-4-9-25(35)26(36)14-19/h4-18H,1-3H3,(H,37,39)(H,38,40)/b12-5+,13-6+

AuxInfo 1/1/N:32,33,34,1,26,27,2,3,6,4,5,28,29,11,9,10,7,8,14,15,16,17,12,13,23,24,18,19,20,21,30,31,25,22,44,45,35,36,38,39,37,41,42,43,40/E:(1,2)(15,16)(29,30)(42,43)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20s32;s21s33;s22s34;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s36;/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;7.8151,6.5011,0;11.283,3.4936,0;10.4247,6.0045,0;-.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;7.5661,6.0675,0;8.0641,6.9347,0;7.3815,6.7501,0;11.0346,3.9275,0;11.5315,3.0597,0;11.7169,3.7421,0;9.9247,6.0048,0;10.9247,6.0041,0;10.425,6.5045,0;-.869,.9975,0;6.5146,.2519,0;

Duplicates CHEMBL5191351

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.sdf

Formula	C₃₄H₂₆F₂N₂O₇
MW	612.59
InChIKey	GNSWSLSNNILBAP-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.23
logP	6.7
PSA	116.1
MR	167.231
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.8494
PM7_Total_Energy_ev	-7895.33454
PM7_Electronic_Energy_ev	-65002.60917
PM7_Dipole_Debye	6.60495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	607.93
PM7_COSMO_Volue_cubic_ang	685.73
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.368173493975904
OPENEYE_Name	(~{E})-3-(3,4-difluorophenyl)-~{N}-[9-oxo-7-[[(~{E})-3-(3,4,5-trimethoxyphenyl)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)OC)OC)OC)F)F
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccc3c(c2)c(=O)c2c(o3)ccc(c2)NC(=O)/C=C/c2ccc(c(c2)F)F)cc(c1OC)OC
InChI	1/C34H26F2N2O7/c1-42-29-15-20(16-30(43-2)34(29)44-3)6-13-32(40)38-22-8-11-28-24(18-22)33(41)23-17-21(7-10-27(23)45-28)37-31(39)12-5-19-4-9-25(35)26(36)14-19/h4-18H,1-3H3,(H,37,39)(H,38,40)/f/h37-38H
InChI_3D	1S/C34H26F2N2O7/c1-42-29-15-20(16-30(43-2)34(29)44-3)6-13-32(40)38-22-8-11-28-24(18-22)33(41)23-17-21(7-10-27(23)45-28)37-31(39)12-5-19-4-9-25(35)26(36)14-19/h4-18H,1-3H3,(H,37,39)(H,38,40)/b12-5+,13-6+
AuxInfo	1/1/N:32,33,34,1,26,27,2,3,6,4,5,28,29,11,9,10,7,8,14,15,16,17,12,13,23,24,18,19,20,21,30,31,25,22,44,45,35,36,38,39,37,41,42,43,40/E:(1,2)(15,16)(29,30)(42,43)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20s32;s21s33;s22s34;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s36;/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;7.8151,6.5011,0;11.283,3.4936,0;10.4247,6.0045,0;-.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;7.5661,6.0675,0;8.0641,6.9347,0;7.3815,6.7501,0;11.0346,3.9275,0;11.5315,3.0597,0;11.7169,3.7421,0;9.9247,6.0048,0;10.9247,6.0041,0;10.425,6.5045,0;-.869,.9975,0;6.5146,.2519,0;
Duplicates	CHEMBL5191351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191351.sdf