CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195696 (2538427)

Formula C₃₂H₃₃NO₁₁

MW 607.61

InChIKey YISZBDXVOHPRMW-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.21

logP 2.7243

PSA 166.15

MR 157.641

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.0338

PM7_Total_Energy_ev -7807.9379

PM7_Electronic_Energy_ev -77364.0493

PM7_Dipole_Debye 3.30624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 569.54

PM7_COSMO_Volue_cubic_ang 694.02

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.004740266717229

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{S})-~{N}-benzyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2C(C(C(C(O2)c3c(cc4c(c3OC)c(=O)cc(o4)c5ccc(c(c5)OC)OC)OC)O)O)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1[C@@H]1O[C@H](C(=O)NCc2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)OC)c1ccc(c(c1)OC)OC

InChI 1/C32H33NO11/c1-39-19-11-10-17(12-21(19)40-2)20-13-18(34)24-23(43-20)14-22(41-3)25(29(24)42-4)30-27(36)26(35)28(37)31(44-30)32(38)33-15-16-8-6-5-7-9-16/h5-14,26-28,30-31,35-37H,15H2,1-4H3,(H,33,38)/f/h33H

InChI_3D 1S/C32H33NO11/c1-39-19-11-10-17(12-21(19)40-2)20-13-18(34)24-23(43-20)14-22(41-3)25(29(24)42-4)30-27(36)26(35)28(37)31(44-30)32(38)33-15-16-8-6-5-7-9-16/h5-14,26-28,30-31,35-37H,15H2,1-4H3,(H,33,38)/t26-,27-,28+,30+,31+/m1/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,5,6,4,7,8,19,9,32,13,10,21,15,20,16,17,14,11,12,27,25,26,18,23,24,22,33,34,40,38,39,35,41,42,43,44,36,37/E:(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;;d5s6;d9s11;s7;s8d15;s9d12;d11s12;;s10d19;s11s19;;s12;s22;s23;s24;s25s26;;;;;s13;s22s32;d21;d22;s14s20;s23s24;s25;s26;s27;s15s28;s16s29;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;s39;s40;/rC:-7.2043,1.4763,0;-7.1999,.4762,0;-6.3434,1.9851,0;4.3484,2.5014,0;-6.3257,-.0199,0;-5.4692,1.4889,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;-5.4559,.4839,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.7092,-1.5033,0;-1.5143,-.8772,0;-2.8396,-1.997,0;-.8655,-1.645,0;-2.1908,-2.7648,0;-1.2071,-2.5849,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8705,2.5031,0;1.7329,-2.7483,0;-4.5862,-.0097,0;-3.7166,-.5034,0;2.5998,-1.5032,0;-4.5716,-2.0097,0;2.6052,1.5109,0;-2.5046,-1.0493,0;.0012,-2.1437,0;-3.7025,-3.6464,0;-1.1994,-4.3349,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;-7.6392,1.7231,0;-7.6314,.2237,0;-6.3478,2.4851,0;3.9156,2.7518,0;-6.3235,-.5199,0;-5.0388,1.7434,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-3.1589,-2.3817,0;-.5451,-1.2612,0;-2.0173,-3.2337,0;-.7145,-2.6705,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-4.8331,-.4446,0;-4.3394,.4251,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;

Duplicates CHEMBL5195696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.sdf

Formula	C₃₂H₃₃NO₁₁
MW	607.61
InChIKey	YISZBDXVOHPRMW-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.21
logP	2.7243
PSA	166.15
MR	157.641
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.0338
PM7_Total_Energy_ev	-7807.9379
PM7_Electronic_Energy_ev	-77364.0493
PM7_Dipole_Debye	3.30624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	569.54
PM7_COSMO_Volue_cubic_ang	694.02
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.004740266717229
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-~{N}-benzyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2C(C(C(C(O2)c3c(cc4c(c3OC)c(=O)cc(o4)c5ccc(c(c5)OC)OC)OC)O)O)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1[C@@H]1O[C@H](C(=O)NCc2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)OC)c1ccc(c(c1)OC)OC
InChI	1/C32H33NO11/c1-39-19-11-10-17(12-21(19)40-2)20-13-18(34)24-23(43-20)14-22(41-3)25(29(24)42-4)30-27(36)26(35)28(37)31(44-30)32(38)33-15-16-8-6-5-7-9-16/h5-14,26-28,30-31,35-37H,15H2,1-4H3,(H,33,38)/f/h33H
InChI_3D	1S/C32H33NO11/c1-39-19-11-10-17(12-21(19)40-2)20-13-18(34)24-23(43-20)14-22(41-3)25(29(24)42-4)30-27(36)26(35)28(37)31(44-30)32(38)33-15-16-8-6-5-7-9-16/h5-14,26-28,30-31,35-37H,15H2,1-4H3,(H,33,38)/t26-,27-,28+,30+,31+/m1/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,5,6,4,7,8,19,9,32,13,10,21,15,20,16,17,14,11,12,27,25,26,18,23,24,22,33,34,40,38,39,35,41,42,43,44,36,37/E:(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;;d5s6;d9s11;s7;s8d15;s9d12;d11s12;;s10d19;s11s19;;s12;s22;s23;s24;s25s26;;;;;s13;s22s32;d21;d22;s14s20;s23s24;s25;s26;s27;s15s28;s16s29;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;s39;s40;/rC:-7.2043,1.4763,0;-7.1999,.4762,0;-6.3434,1.9851,0;4.3484,2.5014,0;-6.3257,-.0199,0;-5.4692,1.4889,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;-5.4559,.4839,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.7092,-1.5033,0;-1.5143,-.8772,0;-2.8396,-1.997,0;-.8655,-1.645,0;-2.1908,-2.7648,0;-1.2071,-2.5849,0;6.9464,4.0016,0;7.8206,1.4931,0;-.8705,2.5031,0;1.7329,-2.7483,0;-4.5862,-.0097,0;-3.7166,-.5034,0;2.5998,-1.5032,0;-4.5716,-2.0097,0;2.6052,1.5109,0;-2.5046,-1.0493,0;.0012,-2.1437,0;-3.7025,-3.6464,0;-1.1994,-4.3349,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;-7.6392,1.7231,0;-7.6314,.2237,0;-6.3478,2.4851,0;3.9156,2.7518,0;-6.3235,-.5199,0;-5.0388,1.7434,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-3.1589,-2.3817,0;-.5451,-1.2612,0;-2.0173,-3.2337,0;-.7145,-2.6705,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-4.8331,-.4446,0;-4.3394,.4251,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;
Duplicates	CHEMBL5195696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195696.sdf