CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198786_s0 (2541717)

Formula C₂₉H₃₂N₂O₈

MW 536.58

InChIKey FTEVHRGJDULEBP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 4.7159

PSA 106.07

MR 144.82

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.16335

PM7_Total_Energy_ev -6725.25987

PM7_Electronic_Energy_ev -58789.35146

PM7_Dipole_Debye 3.96939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 568.7

PM7_COSMO_Volue_cubic_ang 624.67

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.5459756068252823

OPENEYE_Name ~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=N/NC(=O)COc1cc(OC)c2c(c1)O[C@H](CC2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C29H32N2O8/c1-33-20-8-6-18(7-9-20)16-30-31-28(32)17-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H32N2O8/c1-33-20-8-6-18(7-9-20)16-30-31-28(32)17-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/b30-16+/t23-/m1/s1

AuxInfo 1/1/N:24,27,25,26,28,1,2,3,4,21,22,5,6,8,7,19,29,9,10,13,16,11,23,17,12,14,15,20,18,30,31,32,34,37,35,36,38,39,33/E:(3,4)(6,7)(8,9)(12,13)(26,27)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s3d4;s5;d6;s7d8;s8d11;d14s15;s9;;s11;s21;s10s22;;;;;;s20;w19;s20s30;d20;s12s23;s13s24;s14s25;s15s26;s17s27;s18s28;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-6.0548,-.5125,0;-6.9268,.9875,0;-6.9238,-1.0177,0;-7.7958,.4823,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-6.0607,.4875,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-7.7987,-.5229,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-5.1961,.9901,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.6602,-2.0255,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-4.3286,.4927,0;-3.4641,.9953,0;-2.5936,-.5021,0;2.6052,1.5109,0;-8.6632,-1.0255,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.6206,-.7605,0;-6.9275,1.4875,0;-6.9208,-1.5177,0;-8.2288,.7322,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-5.1976,1.4901,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.1602,-2.024,0;-9.1602,-2.027,0;-8.6587,-2.5255,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.4656,1.4953,0;

Duplicates CHEMBL5198786_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.sdf

Formula	C₂₉H₃₂N₂O₈
MW	536.58
InChIKey	FTEVHRGJDULEBP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	4.7159
PSA	106.07
MR	144.82
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.16335
PM7_Total_Energy_ev	-6725.25987
PM7_Electronic_Energy_ev	-58789.35146
PM7_Dipole_Debye	3.96939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	568.7
PM7_COSMO_Volue_cubic_ang	624.67
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.5459756068252823
OPENEYE_Name	~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=N/NC(=O)COc1cc(OC)c2c(c1)O[C@H](CC2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C29H32N2O8/c1-33-20-8-6-18(7-9-20)16-30-31-28(32)17-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H32N2O8/c1-33-20-8-6-18(7-9-20)16-30-31-28(32)17-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-16,23H,10-11,17H2,1-5H3,(H,31,32)/b30-16+/t23-/m1/s1
AuxInfo	1/1/N:24,27,25,26,28,1,2,3,4,21,22,5,6,8,7,19,29,9,10,13,16,11,23,17,12,14,15,20,18,30,31,32,34,37,35,36,38,39,33/E:(3,4)(6,7)(8,9)(12,13)(26,27)(35,36)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s3d4;s5;d6;s7d8;s8d11;d14s15;s9;;s11;s21;s10s22;;;;;;s20;w19;s20s30;d20;s12s23;s13s24;s14s25;s15s26;s17s27;s18s28;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-6.0548,-.5125,0;-6.9268,.9875,0;-6.9238,-1.0177,0;-7.7958,.4823,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-6.0607,.4875,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-7.7987,-.5229,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-5.1961,.9901,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.6602,-2.0255,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-4.3286,.4927,0;-3.4641,.9953,0;-2.5936,-.5021,0;2.6052,1.5109,0;-8.6632,-1.0255,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.6206,-.7605,0;-6.9275,1.4875,0;-6.9208,-1.5177,0;-8.2288,.7322,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-5.1976,1.4901,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-8.1602,-2.024,0;-9.1602,-2.027,0;-8.6587,-2.5255,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.4656,1.4953,0;
Duplicates	CHEMBL5198786_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198786_s0.sdf