CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187137 (2529030)

Formula C₂₈H₃₃NO₁₁

MW 559.57

InChIKey NOZPDMUMOBGPGO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

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 1.45

logP 1.9325

PSA 166.15

MR 142.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.44677

PM7_Total_Energy_ev -7317.33378

PM7_Electronic_Energy_ev -69983.9333

PM7_Dipole_Debye 3.03357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 531.34

PM7_COSMO_Volue_cubic_ang 639.35

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.996591716163276

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(C(O4)C(=O)NC(C)C)O)O)O)OC)OC)OC

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

InChI 1/C28H33NO11/c1-12(2)29-28(34)27-24(33)22(31)23(32)26(40-27)21-18(37-5)11-19-20(25(21)38-6)14(30)10-16(39-19)13-7-8-15(35-3)17(9-13)36-4/h7-12,22-24,26-27,31-33H,1-6H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H33NO11/c1-12(2)29-28(34)27-24(33)22(31)23(32)26(40-27)21-18(37-5)11-19-20(25(21)38-6)14(30)10-16(39-19)13-7-8-15(35-3)17(9-13)36-4/h7-12,22-24,26-27,31-33H,1-6H3,(H,29,34)/t22-,23-,24+,26+,27+/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,27,1,2,3,13,4,28,5,15,9,14,10,11,8,6,7,21,19,20,12,17,18,16,29,30,36,34,35,31,37,38,39,40,32,33/E:(1,2)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7;s16;s17;s18;s19s20;;;;;;;s22s23;s16s28;d15;d16;s8s14;s17s18;s19;s20;s21;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s34;s35;s36;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;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;-5.0799,-.8794,0;-4.0926,.8599,0;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;3.9156,2.7518,0;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;-5.5147,-.6326,0;-4.645,-1.1262,0;-5.3267,-1.3142,0;-3.6578,.6131,0;-4.5275,1.1068,0;-3.8458,1.2948,0;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;-5.0211,.2371,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;

Duplicates CHEMBL5187137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.sdf

Formula	C₂₈H₃₃NO₁₁
MW	559.57
InChIKey	NOZPDMUMOBGPGO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
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	1.45
logP	1.9325
PSA	166.15
MR	142.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.44677
PM7_Total_Energy_ev	-7317.33378
PM7_Electronic_Energy_ev	-69983.9333
PM7_Dipole_Debye	3.03357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	531.34
PM7_COSMO_Volue_cubic_ang	639.35
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.996591716163276
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-~{N}-isopropyl-tetrahydropyran-2-carboxamide
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)C4C(C(C(C(O4)C(=O)NC(C)C)O)O)O)OC)OC)OC
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1[C@@H]1O[C@H](C(=O)NC(C)C)[C@H]([C@@H]([C@H]1O)O)O)OC)c1ccc(c(c1)OC)OC
InChI	1/C28H33NO11/c1-12(2)29-28(34)27-24(33)22(31)23(32)26(40-27)21-18(37-5)11-19-20(25(21)38-6)14(30)10-16(39-19)13-7-8-15(35-3)17(9-13)36-4/h7-12,22-24,26-27,31-33H,1-6H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H33NO11/c1-12(2)29-28(34)27-24(33)22(31)23(32)26(40-27)21-18(37-5)11-19-20(25(21)38-6)14(30)10-16(39-19)13-7-8-15(35-3)17(9-13)36-4/h7-12,22-24,26-27,31-33H,1-6H3,(H,29,34)/t22-,23-,24+,26+,27+/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,27,1,2,3,13,4,28,5,15,9,14,10,11,8,6,7,21,19,20,12,17,18,16,29,30,36,34,35,31,37,38,39,40,32,33/E:(1,2)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7;s16;s17;s18;s19s20;;;;;;;s22s23;s16s28;d15;d16;s8s14;s17s18;s19;s20;s21;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s34;s35;s36;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;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;-5.0799,-.8794,0;-4.0926,.8599,0;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;3.9156,2.7518,0;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;-5.5147,-.6326,0;-4.645,-1.1262,0;-5.3267,-1.3142,0;-3.6578,.6131,0;-4.5275,1.1068,0;-3.8458,1.2948,0;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;-5.0211,.2371,0;-3.2854,-.2502,0;.002,-2.6437,0;-3.7003,-4.1464,0;-.7653,-4.583,0;
Duplicates	CHEMBL5187137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187137.sdf