CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192369 (2534740)

Formula C₃₃H₃₀N₂O₁₀

MW 614.61

InChIKey IXTMDZDHMHYPNM-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.49

logP 5.6484

PSA 143.79

MR 167.37

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.17372

PM7_Total_Energy_ev -7780.78875

PM7_Electronic_Energy_ev -70452.2701

PM7_Dipole_Debye 5.81222

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 606.95

PM7_COSMO_Volue_cubic_ang 683.13

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.2150654707044106

OPENEYE_Name 3,4,5-trimethoxy-~{N}-[9-oxo-7-[(3,4,5-trimethoxybenzoyl)amino]xanthen-2-yl]benzamide

SMILES c1cc2c(cc1NC(=O)c3cc(c(c(c3)OC)OC)OC)c(=O)c4cc(ccc4o2)NC(=O)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C33H30N2O10/c1-39-25-11-17(12-26(40-2)30(25)43-5)32(37)34-19-7-9-23-21(15-19)29(36)22-16-20(8-10-24(22)45-23)35-33(38)18-13-27(41-3)31(44-6)28(14-18)42-4/h7-16H,1-6H3,(H,34,37)(H,35,38)/f/h34-35H

InChI_3D 1S/C33H30N2O10/c1-39-25-11-17(12-26(40-2)30(25)43-5)32(37)34-19-7-9-23-21(15-19)29(36)22-16-20(8-10-24(22)45-23)35-33(38)18-13-27(41-3)31(44-6)28(14-18)42-4/h7-16H,1-6H3,(H,34,37)(H,35,38)

AuxInfo 1/1/N:28,29,30,31,32,33,1,2,3,4,7,8,9,10,5,6,13,14,15,16,11,12,17,18,19,20,21,22,25,23,24,26,27,34,35,36,37,38,40,41,42,43,44,45,39/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(30,31)(32,33)(34,35)(37,38)(39,40,41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s5;s6;d7s8;d9s10;s1d5;s2d6;s3d11;s4d12;s7;d8;s9;d10;d19s20;d21s22;s11s12;s13;s14;;;;;;;s15s26;s16s27;d25;d26;d27;s17s18;s19s28;s20s29;s21s30;s22s31;s23s32;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;/rC:0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;.8679,.5079,0;4.3415,.5094,0;-2.5996,1.4924,0;-3.4627,-.0127,0;7.8131,1.4985,0;6.9466,3.0016,0;1.7358,0,0;3.4735,.0022,0;-2.5995,.4924,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-3.4716,1.9924,0;-4.3347,.4873,0;8.6839,2.0005,0;7.8175,3.5037,0;-4.3435,1.4925,0;8.6906,3.0056,0;2.6012,.5067,0;-1.732,-.0051,0;6.0824,1.5022,0;-2.6055,3.4924,0;-6.0667,.4772,0;9.5445,.4974,0;8.6801,5.0056,0;-5.214,2.9899,0;10.4226,3.0045,0;-.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;-3.4716,2.9924,0;-5.1977,-.0177,0;9.5481,1.4974,0;7.8152,4.5037,0;-5.211,1.9899,0;9.5569,3.505,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;.8679,1.0079,0;4.3406,1.0094,0;-2.1669,1.743,0;-3.4605,-.5127,0;7.812,.9985,0;6.5134,3.2513,0;-2.3555,3.0594,0;-2.8555,3.9254,0;-2.1725,3.7424,0;-5.8192,.9116,0;-6.3141,.0427,0;-6.5011,.7246,0;9.0445,.4992,0;10.0445,.4956,0;9.5427,-.0026,0;8.9311,4.5732,0;8.4291,5.4381,0;9.1125,5.2566,0;-4.714,2.9914,0;-5.714,2.9884,0;-5.2154,3.4899,0;10.1723,2.5716,0;10.6729,3.4373,0;10.8554,2.7542,0;-.869,.9975,0;6.5146,.2519,0;

Duplicates CHEMBL5192369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.sdf

Formula	C₃₃H₃₀N₂O₁₀
MW	614.61
InChIKey	IXTMDZDHMHYPNM-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.49
logP	5.6484
PSA	143.79
MR	167.37
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.17372
PM7_Total_Energy_ev	-7780.78875
PM7_Electronic_Energy_ev	-70452.2701
PM7_Dipole_Debye	5.81222
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	606.95
PM7_COSMO_Volue_cubic_ang	683.13
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.2150654707044106
OPENEYE_Name	3,4,5-trimethoxy-~{N}-[9-oxo-7-[(3,4,5-trimethoxybenzoyl)amino]xanthen-2-yl]benzamide
SMILES	c1cc2c(cc1NC(=O)c3cc(c(c(c3)OC)OC)OC)c(=O)c4cc(ccc4o2)NC(=O)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C33H30N2O10/c1-39-25-11-17(12-26(40-2)30(25)43-5)32(37)34-19-7-9-23-21(15-19)29(36)22-16-20(8-10-24(22)45-23)35-33(38)18-13-27(41-3)31(44-6)28(14-18)42-4/h7-16H,1-6H3,(H,34,37)(H,35,38)/f/h34-35H
InChI_3D	1S/C33H30N2O10/c1-39-25-11-17(12-26(40-2)30(25)43-5)32(37)34-19-7-9-23-21(15-19)29(36)22-16-20(8-10-24(22)45-23)35-33(38)18-13-27(41-3)31(44-6)28(14-18)42-4/h7-16H,1-6H3,(H,34,37)(H,35,38)
AuxInfo	1/1/N:28,29,30,31,32,33,1,2,3,4,7,8,9,10,5,6,13,14,15,16,11,12,17,18,19,20,21,22,25,23,24,26,27,34,35,36,37,38,40,41,42,43,44,45,39/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(30,31)(32,33)(34,35)(37,38)(39,40,41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s5;s6;d7s8;d9s10;s1d5;s2d6;s3d11;s4d12;s7;d8;s9;d10;d19s20;d21s22;s11s12;s13;s14;;;;;;;s15s26;s16s27;d25;d26;d27;s17s18;s19s28;s20s29;s21s30;s22s31;s23s32;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;/rC:0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;.8679,.5079,0;4.3415,.5094,0;-2.5996,1.4924,0;-3.4627,-.0127,0;7.8131,1.4985,0;6.9466,3.0016,0;1.7358,0,0;3.4735,.0022,0;-2.5995,.4924,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-3.4716,1.9924,0;-4.3347,.4873,0;8.6839,2.0005,0;7.8175,3.5037,0;-4.3435,1.4925,0;8.6906,3.0056,0;2.6012,.5067,0;-1.732,-.0051,0;6.0824,1.5022,0;-2.6055,3.4924,0;-6.0667,.4772,0;9.5445,.4974,0;8.6801,5.0056,0;-5.214,2.9899,0;10.4226,3.0045,0;-.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;-3.4716,2.9924,0;-5.1977,-.0177,0;9.5481,1.4974,0;7.8152,4.5037,0;-5.211,1.9899,0;9.5569,3.505,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;.8679,1.0079,0;4.3406,1.0094,0;-2.1669,1.743,0;-3.4605,-.5127,0;7.812,.9985,0;6.5134,3.2513,0;-2.3555,3.0594,0;-2.8555,3.9254,0;-2.1725,3.7424,0;-5.8192,.9116,0;-6.3141,.0427,0;-6.5011,.7246,0;9.0445,.4992,0;10.0445,.4956,0;9.5427,-.0026,0;8.9311,4.5732,0;8.4291,5.4381,0;9.1125,5.2566,0;-4.714,2.9914,0;-5.714,2.9884,0;-5.2154,3.4899,0;10.1723,2.5716,0;10.6729,3.4373,0;10.8554,2.7542,0;-.869,.9975,0;6.5146,.2519,0;
Duplicates	CHEMBL5192369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192369.sdf