CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100026 (25)

Formula C₂₅H₂₇NO₁₀

MW 501.49

InChIKey JDDCFJMOGZKWSA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.63

logP 2.0901

PSA 157.52

MR 125.664

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.84243

PM7_Total_Energy_ev -6573.50893

PM7_Electronic_Energy_ev -61451.85277

PM7_Dipole_Debye 4.89278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 465.75

PM7_COSMO_Volue_cubic_ang 583.71

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.4064344618586997

OPENEYE_Name 2-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-5-methoxy-6-methyl-4-(5-methyl-1~{H}-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromen-4-yl]acetic acid

SMILES c1cc(c(c2c1c(cc(=O)o2)CC(=O)O)C)OC3C(C(C(C(O3)C)OC)OC(=O)c4ccc([nH]4)C)O

Canonical_SMILES CO[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)c1ccc([nH]1)C)O)Oc1ccc2c(c1C)oc(=O)cc2CC(=O)O

InChI 1/C25H27NO10/c1-11-5-7-16(26-11)24(31)36-23-20(30)25(33-13(3)22(23)32-4)34-17-8-6-15-14(9-18(27)28)10-19(29)35-21(15)12(17)2/h5-8,10,13,20,22-23,25-26,30H,9H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H27NO10/c1-11-5-7-16(26-11)24(31)36-23-20(30)25(33-13(3)22(23)32-4)34-17-8-6-15-14(9-18(27)28)10-19(29)35-21(15)12(17)2/h5-8,10,13,20,22-23,25-26,30H,9H2,1-4H3,(H,27,28)/t13-,20+,22-,23-,25-/m0/s1

AuxInfo 1/1/N:22,21,23,24,4,1,3,2,25,11,10,6,19,12,5,9,8,15,13,18,7,17,16,14,20,26,29,32,27,33,28,36,31,34,30,35/E:(27,28)/F:22,21,23,24,4,1,3,2,25,11,10,6,19,12,5,9,8,15,13,18,7,17,16,14,20,26,32,29,27,33,28,36,31,34,30,35/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;d5s6;s2d6;d3;d4;;s5d11;s11;s9;;;s16;s16;s17;s18;s6;s10;s19;;s12s15;s9s10;d13;d14;d15;s7s13;s19s20;s15;s18;s8s20;s14s16;s17s24;s1;s2;s3;s4;s11;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s32;s33;/rC:-.954,6.5099,0;-1.6994,5.8424,0;;1.0015,0,0;-1.1527,7.49,0;-2.8637,7.1422,0;-2.1081,7.8078,0;-2.6542,6.1585,0;-.3065,.9518,0;1.3133,.9518,0;-.6035,9.1412,0;-.4037,8.155,0;-1.5591,9.4589,0;-1.2577,1.2604,0;1.4932,7.5212,0;-3.1306,2.7786,0;-4.1298,2.7394,0;-2.6597,3.6608,0;-4.6637,3.5911,0;-3.1936,4.5126,0;-3.8131,7.4561,0;2.2648,1.2595,0;-6.0484,4.6612,0;-6.6772,1.7033,0;.5447,7.8381,0;.5008,1.5426,0;-1.7592,10.4387,0;-2.0006,.591,0;1.693,6.5413,0;-2.315,8.7904,0;-4.1983,4.482,0;2.2419,8.1841,0;-1.9169,4.3303,0;-3.399,5.4912,0;-1.466,2.2385,0;-5.7509,2.08,0;-.4795,6.3526,0;-1.5975,5.3529,0;-.2944,-.4041,0;1.2949,-.4049,0;-.2292,9.4727,0;-3.199,2.2833,0;-4.0243,2.2507,0;-2.2659,3.3528,0;-5.0341,3.2553,0;-2.7299,4.6996,0;-3.9701,6.9814,0;-3.6562,7.9309,0;-4.2879,7.6131,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.3541,4.2656,0;-6.444,4.9669,0;-5.7427,5.0568,0;-6.8656,2.1664,0;-6.4888,1.2401,0;-7.1403,1.5149,0;.7032,8.3123,0;.3863,7.3638,0;.5,2.0426,0;2.7161,8.0256,0;-1.4413,4.176,0;

Duplicates CHEMBL100026

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.sdf

Formula	C₂₅H₂₇NO₁₀
MW	501.49
InChIKey	JDDCFJMOGZKWSA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.63
logP	2.0901
PSA	157.52
MR	125.664
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.84243
PM7_Total_Energy_ev	-6573.50893
PM7_Electronic_Energy_ev	-61451.85277
PM7_Dipole_Debye	4.89278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	465.75
PM7_COSMO_Volue_cubic_ang	583.71
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.4064344618586997
OPENEYE_Name	2-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-5-methoxy-6-methyl-4-(5-methyl-1~{H}-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromen-4-yl]acetic acid
SMILES	c1cc(c(c2c1c(cc(=O)o2)CC(=O)O)C)OC3C(C(C(C(O3)C)OC)OC(=O)c4ccc([nH]4)C)O
Canonical_SMILES	CO[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)c1ccc([nH]1)C)O)Oc1ccc2c(c1C)oc(=O)cc2CC(=O)O
InChI	1/C25H27NO10/c1-11-5-7-16(26-11)24(31)36-23-20(30)25(33-13(3)22(23)32-4)34-17-8-6-15-14(9-18(27)28)10-19(29)35-21(15)12(17)2/h5-8,10,13,20,22-23,25-26,30H,9H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H27NO10/c1-11-5-7-16(26-11)24(31)36-23-20(30)25(33-13(3)22(23)32-4)34-17-8-6-15-14(9-18(27)28)10-19(29)35-21(15)12(17)2/h5-8,10,13,20,22-23,25-26,30H,9H2,1-4H3,(H,27,28)/t13-,20+,22-,23-,25-/m0/s1
AuxInfo	1/1/N:22,21,23,24,4,1,3,2,25,11,10,6,19,12,5,9,8,15,13,18,7,17,16,14,20,26,29,32,27,33,28,36,31,34,30,35/E:(27,28)/F:22,21,23,24,4,1,3,2,25,11,10,6,19,12,5,9,8,15,13,18,7,17,16,14,20,26,32,29,27,33,28,36,31,34,30,35/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;d5s6;s2d6;d3;d4;;s5d11;s11;s9;;;s16;s16;s17;s18;s6;s10;s19;;s12s15;s9s10;d13;d14;d15;s7s13;s19s20;s15;s18;s8s20;s14s16;s17s24;s1;s2;s3;s4;s11;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s32;s33;/rC:-.954,6.5099,0;-1.6994,5.8424,0;;1.0015,0,0;-1.1527,7.49,0;-2.8637,7.1422,0;-2.1081,7.8078,0;-2.6542,6.1585,0;-.3065,.9518,0;1.3133,.9518,0;-.6035,9.1412,0;-.4037,8.155,0;-1.5591,9.4589,0;-1.2577,1.2604,0;1.4932,7.5212,0;-3.1306,2.7786,0;-4.1298,2.7394,0;-2.6597,3.6608,0;-4.6637,3.5911,0;-3.1936,4.5126,0;-3.8131,7.4561,0;2.2648,1.2595,0;-6.0484,4.6612,0;-6.6772,1.7033,0;.5447,7.8381,0;.5008,1.5426,0;-1.7592,10.4387,0;-2.0006,.591,0;1.693,6.5413,0;-2.315,8.7904,0;-4.1983,4.482,0;2.2419,8.1841,0;-1.9169,4.3303,0;-3.399,5.4912,0;-1.466,2.2385,0;-5.7509,2.08,0;-.4795,6.3526,0;-1.5975,5.3529,0;-.2944,-.4041,0;1.2949,-.4049,0;-.2292,9.4727,0;-3.199,2.2833,0;-4.0243,2.2507,0;-2.2659,3.3528,0;-5.0341,3.2553,0;-2.7299,4.6996,0;-3.9701,6.9814,0;-3.6562,7.9309,0;-4.2879,7.6131,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.3541,4.2656,0;-6.444,4.9669,0;-5.7427,5.0568,0;-6.8656,2.1664,0;-6.4888,1.2401,0;-7.1403,1.5149,0;.7032,8.3123,0;.3863,7.3638,0;.5,2.0426,0;2.7161,8.0256,0;-1.4413,4.176,0;
Duplicates	CHEMBL100026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100026.sdf