CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190148 (2532320)

Formula C₃₁H₂₆N₂O₈

MW 554.56

InChIKey MENKWOCCUUVARF-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.6312

PSA 125.33

MR 154.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.12411

PM7_Total_Energy_ev -6891.81633

PM7_Electronic_Energy_ev -58822.32445

PM7_Dipole_Debye 8.78733

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 560.48

PM7_COSMO_Volue_cubic_ang 625.11

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.018632430299842

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

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

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

InChI 1/C31H26N2O8/c1-37-21-9-17(10-22(15-21)38-2)30(35)32-19-5-7-27-25(13-19)29(34)26-14-20(6-8-28(26)41-27)33-31(36)18-11-23(39-3)16-24(12-18)40-4/h5-16H,1-4H3,(H,32,35)(H,33,36)/f/h32-33H

InChI_3D 1S/C31H26N2O8/c1-37-21-9-17(10-22(15-21)38-2)30(35)32-19-5-7-27-25(13-19)29(34)26-14-20(6-8-28(26)41-27)33-31(36)18-11-23(39-3)16-24(12-18)40-4/h5-16H,1-4H3,(H,32,35)(H,33,36)

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,7,8,9,10,5,6,11,12,15,16,17,18,21,22,23,24,13,14,19,20,25,26,27,32,33,34,35,36,38,39,40,41,37/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)(35,36)(37,38,39,40)/gE:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s5;s6;d7s8;d9s10;s1d5;s2d6;s3d13;s4d14;s7d11;d8s11;s9d12;d10s12;s13s14;s15;s16;;;;;s17s26;s18s27;d25;d26;d27;s19s20;s21s28;s22s29;s23s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/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;-2.6032,1.4936,0;-1.7423,3.0001,0;7.8153,1.5023,0;6.951,3.0068,0;-3.4773,2.9925,0;8.686,3.0031,0;1.7358,0,0;3.4735,.0022,0;-1.7379,1.9949,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-3.4729,1.9873,0;-2.612,3.504,0;8.6838,1.9979,0;7.8195,3.5127,0;2.6012,.5067,0;-.8704,1.4975,0;6.0824,1.5022,0;-5.2049,1.9772,0;-3.4846,5.0002,0;9.5445,.4948,0;6.9567,5.0145,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-.0059,2,0;5.2168,2.0028,0;2.6038,-1.5046,0;-4.336,1.4822,0;-2.6164,4.504,0;9.548,1.4948,0;7.8217,4.5127,0;-.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;-2.601,.9936,0;-1.3097,3.2507,0;7.8142,1.0023,0;6.5177,3.2565,0;-3.9121,3.2393,0;9.1202,3.2509,0;-4.9575,2.4116,0;-5.4524,1.5427,0;-5.6394,2.2247,0;-3.7327,4.5661,0;-3.2365,5.4343,0;-3.9187,5.2483,0;9.0445,.4966,0;10.0445,.493,0;9.5427,-.0052,0;6.7058,4.582,0;7.2076,5.447,0;6.5242,5.2654,0;-1.2998,.2462,0;6.5146,.2519,0;

Duplicates CHEMBL5190148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.sdf

Formula	C₃₁H₂₆N₂O₈
MW	554.56
InChIKey	MENKWOCCUUVARF-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.6312
PSA	125.33
MR	154.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.12411
PM7_Total_Energy_ev	-6891.81633
PM7_Electronic_Energy_ev	-58822.32445
PM7_Dipole_Debye	8.78733
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	560.48
PM7_COSMO_Volue_cubic_ang	625.11
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.018632430299842
OPENEYE_Name	~{N}-[7-[(3,5-dimethoxybenzoyl)amino]-9-oxo-xanthen-2-yl]-3,5-dimethoxy-benzamide
SMILES	c1cc2c(cc1NC(=O)c3cc(cc(c3)OC)OC)c(=O)c4cc(ccc4o2)NC(=O)c5cc(cc(c5)OC)OC
Canonical_SMILES	COc1cc(cc(c1)OC)C(=O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1cc(OC)cc(c1)OC
InChI	1/C31H26N2O8/c1-37-21-9-17(10-22(15-21)38-2)30(35)32-19-5-7-27-25(13-19)29(34)26-14-20(6-8-28(26)41-27)33-31(36)18-11-23(39-3)16-24(12-18)40-4/h5-16H,1-4H3,(H,32,35)(H,33,36)/f/h32-33H
InChI_3D	1S/C31H26N2O8/c1-37-21-9-17(10-22(15-21)38-2)30(35)32-19-5-7-27-25(13-19)29(34)26-14-20(6-8-28(26)41-27)33-31(36)18-11-23(39-3)16-24(12-18)40-4/h5-16H,1-4H3,(H,32,35)(H,33,36)
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,7,8,9,10,5,6,11,12,15,16,17,18,21,22,23,24,13,14,19,20,25,26,27,32,33,34,35,36,38,39,40,41,37/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)(35,36)(37,38,39,40)/gE:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s5;s6;d7s8;d9s10;s1d5;s2d6;s3d13;s4d14;s7d11;d8s11;s9d12;d10s12;s13s14;s15;s16;;;;;s17s26;s18s27;d25;d26;d27;s19s20;s21s28;s22s29;s23s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/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;-2.6032,1.4936,0;-1.7423,3.0001,0;7.8153,1.5023,0;6.951,3.0068,0;-3.4773,2.9925,0;8.686,3.0031,0;1.7358,0,0;3.4735,.0022,0;-1.7379,1.9949,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-3.4729,1.9873,0;-2.612,3.504,0;8.6838,1.9979,0;7.8195,3.5127,0;2.6012,.5067,0;-.8704,1.4975,0;6.0824,1.5022,0;-5.2049,1.9772,0;-3.4846,5.0002,0;9.5445,.4948,0;6.9567,5.0145,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-.0059,2,0;5.2168,2.0028,0;2.6038,-1.5046,0;-4.336,1.4822,0;-2.6164,4.504,0;9.548,1.4948,0;7.8217,4.5127,0;-.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;-2.601,.9936,0;-1.3097,3.2507,0;7.8142,1.0023,0;6.5177,3.2565,0;-3.9121,3.2393,0;9.1202,3.2509,0;-4.9575,2.4116,0;-5.4524,1.5427,0;-5.6394,2.2247,0;-3.7327,4.5661,0;-3.2365,5.4343,0;-3.9187,5.2483,0;9.0445,.4966,0;10.0445,.493,0;9.5427,-.0052,0;6.7058,4.582,0;7.2076,5.447,0;6.5242,5.2654,0;-1.2998,.2462,0;6.5146,.2519,0;
Duplicates	CHEMBL5190148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190148.sdf