CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192623_s0 (2535029)

Formula C₃₁H₃₆N₂O₉

MW 580.63

InChIKey NYBPXGJISCZJKT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.04

logP 5.1146

PSA 115.3

MR 156.119

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.3966

PM7_Total_Energy_ev -7319.84988

PM7_Electronic_Energy_ev -66300.91153

PM7_Dipole_Debye 8.33009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 611.35

PM7_COSMO_Volue_cubic_ang 676.74

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.3473645368994553

OPENEYE_Name ~{N}-[(~{E})-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(c(cc1C(=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)C)OC)OC

Canonical_SMILES COc1cc(OCC(=O)N/N=C(/c2ccc(c(c2)OC)OC)C)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C31H36N2O9/c1-18(19-8-10-24(35-2)27(12-19)37-4)32-33-30(34)17-41-21-15-25(36-3)22-9-11-23(42-26(22)16-21)20-13-28(38-5)31(40-7)29(14-20)39-6/h8,10,12-16,23H,9,11,17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C31H36N2O9/c1-18(19-8-10-24(35-2)27(12-19)37-4)32-33-30(34)17-41-21-15-25(36-3)22-9-11-23(42-26(22)16-21)20-13-28(38-5)31(40-7)29(14-20)39-6/h8,10,12-16,23H,9,11,17H2,1-7H3,(H,33,34)/b32-18+/t23-/m1/s1

AuxInfo 1/1/N:24,25,29,26,27,28,30,1,21,2,22,3,4,5,7,6,31,19,8,9,16,10,23,12,17,11,13,14,15,20,18,32,33,34,36,40,37,38,39,41,42,35/E:(5,6)(13,14)(28,29)(38,39)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;s8;;s10;s21;s9s22;s19;;;;;;;s20;w19;s20s32;d20;s11s23;s12s25;s13s26;s14s27;s15s28;s17s29;s18s30;s16s31;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;/rC:-5.1879,-2.0111,0;-6.0546,-2.5099,0;-4.3181,-3.5125,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-6.0531,-3.5151,0;-5.1848,-4.0215,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5876,-2.5021,0;-7.7851,-3.5127,0;-6.0485,-5.5228,0;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;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;-6.9198,-4.0139,0;-5.1832,-5.0215,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.1887,-1.5111,0;-6.4877,-2.26,0;-3.8839,-3.7605,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.8363,-2.9358,0;-2.3389,-2.0683,0;-2.1538,-2.7508,0;-8.0357,-3.9454,0;-7.5345,-3.08,0;-8.2178,-3.2621,0;-6.2992,-5.0902,0;-5.7978,-5.9555,0;-6.4811,-5.7735,0;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;-2.1598,-.7508,0;

Duplicates CHEMBL5192623_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.sdf

Formula	C₃₁H₃₆N₂O₉
MW	580.63
InChIKey	NYBPXGJISCZJKT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.04
logP	5.1146
PSA	115.3
MR	156.119
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.3966
PM7_Total_Energy_ev	-7319.84988
PM7_Electronic_Energy_ev	-66300.91153
PM7_Dipole_Debye	8.33009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	611.35
PM7_COSMO_Volue_cubic_ang	676.74
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.3473645368994553
OPENEYE_Name	~{N}-[(~{E})-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(c(cc1C(=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)C)OC)OC
Canonical_SMILES	COc1cc(OCC(=O)N/N=C(/c2ccc(c(c2)OC)OC)C)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C31H36N2O9/c1-18(19-8-10-24(35-2)27(12-19)37-4)32-33-30(34)17-41-21-15-25(36-3)22-9-11-23(42-26(22)16-21)20-13-28(38-5)31(40-7)29(14-20)39-6/h8,10,12-16,23H,9,11,17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C31H36N2O9/c1-18(19-8-10-24(35-2)27(12-19)37-4)32-33-30(34)17-41-21-15-25(36-3)22-9-11-23(42-26(22)16-21)20-13-28(38-5)31(40-7)29(14-20)39-6/h8,10,12-16,23H,9,11,17H2,1-7H3,(H,33,34)/b32-18+/t23-/m1/s1
AuxInfo	1/1/N:24,25,29,26,27,28,30,1,21,2,22,3,4,5,7,6,31,19,8,9,16,10,23,12,17,11,13,14,15,20,18,32,33,34,36,40,37,38,39,41,42,35/E:(5,6)(13,14)(28,29)(38,39)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;s8;;s10;s21;s9s22;s19;;;;;;;s20;w19;s20s32;d20;s11s23;s12s25;s13s26;s14s27;s15s28;s17s29;s18s30;s16s31;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;/rC:-5.1879,-2.0111,0;-6.0546,-2.5099,0;-4.3181,-3.5125,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;-6.0531,-3.5151,0;-5.1848,-4.0215,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5876,-2.5021,0;-7.7851,-3.5127,0;-6.0485,-5.5228,0;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;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;-6.9198,-4.0139,0;-5.1832,-5.0215,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.1887,-1.5111,0;-6.4877,-2.26,0;-3.8839,-3.7605,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.8363,-2.9358,0;-2.3389,-2.0683,0;-2.1538,-2.7508,0;-8.0357,-3.9454,0;-7.5345,-3.08,0;-8.2178,-3.2621,0;-6.2992,-5.0902,0;-5.7978,-5.9555,0;-6.4811,-5.7735,0;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;-2.1598,-.7508,0;
Duplicates	CHEMBL5192623_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192623_s0.sdf