CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195751 (2538483)

Formula C₂₉H₃₄N₂O₁₅

MW 650.59

InChIKey ZRGTVTKQKKMZRG-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 17

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -0.27

logP 1.1516

PSA 214.32

MR 148.574

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.38299

PM7_Total_Energy_ev -8822.16504

PM7_Electronic_Energy_ev -92904.75888

PM7_Dipole_Debye 5.87257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 577.96

PM7_COSMO_Volue_cubic_ang 747.81

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 2.640798509545607

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(oxazol-2-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1coc(n1)NC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ncco1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C29H34N2O15/c1-13(32)39-10-18-6-7-19-20(26(37)31-29-30-8-9-38-29)11-41-27(22(18)19)46-28-25(44-17(5)36)24(43-16(4)35)23(42-15(3)34)21(45-28)12-40-14(2)33/h6,8-9,11,19,21-25,27-28H,7,10,12H2,1-5H3,(H,30,31,37)/f/h31H

InChI_3D 1S/C29H34N2O15/c1-13(32)39-10-18-6-7-19-20(26(37)31-29-30-8-9-38-29)11-41-27(22(18)19)46-28-25(44-17(5)36)24(43-16(4)35)23(42-15(3)34)21(45-28)12-40-14(2)33/h6,8-9,11,19,21-25,27-28H,7,10,12H2,1-5H3,(H,30,31,37)/t19-,21-,22-,23-,24+,25-,27+,28+/m1/s1

AuxInfo 1/1/N:26,27,24,23,25,4,14,1,2,28,5,29,12,13,10,9,11,7,15,6,20,16,18,17,19,8,21,22,3,30,31,36,37,34,33,35,32,38,44,45,39,42,41,43,40,46/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d4;s6;;;;;;s4;s6s14;s7s15;;s17;s17;s18;s16;s19;s9;s10;s11;s12;s13;s7;s20;s1d3;s3s8;d8;d9;d10;d11;d12;d13;s2s3;s5s21;s20s22;s9s17;s10s18;s11s19;s12s28;s13s29;s21s22;s1;s2;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.1317,.5561,0;3.6414,3.5275,0;3.4252,2.5453,0;5.7248,1.3701,0;2.4738,2.2375,0;9.3443,7.2393,0;6.614,9.2095,0;9.0112,3.8838,0;8.2237,.5009,0;1.9819,6.0839,0;4.1745,.8687,0;4.1756,1.8757,0;5.1338,2.1857,0;7.0617,6.4634,0;6.1377,6.8461,0;7.1979,5.4727,0;5.342,6.2318,0;5.3392,3.1644,0;6.4022,4.8585,0;8.8791,8.1245,0;5.6149,9.2521,0;9.4764,2.9986,0;9.2237,.4996,0;2.1993,7.06,0;6.7248,1.3689,0;3.6725,5.7073,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;10.3435,7.1996,0;7.1505,10.0534,0;9.5452,4.7293,0;7.7226,-.3645,0;1.0279,5.7842,0;.5007,1.5426,0;4.5983,3.837,0;5.4703,5.2349,0;8.8103,6.3938,0;7.0766,8.3229,0;8.012,3.9236,0;7.7248,1.3676,0;2.7185,5.4076,0;5.8707,4.0114,0;-.2944,-.4041,0;-.7821,1.1062,0;5.2856,.0804,0;3.2712,3.8636,0;3.6773,.9216,0;4.0699,.3798,0;4.2788,2.365,0;5.6228,2.2899,0;7.1689,6.9518,0;5.7685,7.1832,0;7.6741,5.6254,0;5.1108,6.6751,0;5.8029,2.9772,0;6.7725,4.5225,0;9.3217,8.3571,0;8.4365,7.8919,0;8.6465,8.5671,0;5.6362,9.7517,0;5.5936,8.7526,0;5.1153,9.2735,0;9.919,3.2312,0;9.0338,2.766,0;9.709,2.556,0;9.2231,-.0004,0;9.2243,.9996,0;9.7237,.499,0;1.7113,7.1687,0;2.6874,6.9513,0;2.3081,7.5481,0;6.7242,.8689,0;6.7254,1.8689,0;3.5226,6.1843,0;3.8224,5.2303,0;2.6357,.9246,0;

Duplicates CHEMBL5195751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.sdf

Formula	C₂₉H₃₄N₂O₁₅
MW	650.59
InChIKey	ZRGTVTKQKKMZRG-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	17
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-0.27
logP	1.1516
PSA	214.32
MR	148.574
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.38299
PM7_Total_Energy_ev	-8822.16504
PM7_Electronic_Energy_ev	-92904.75888
PM7_Dipole_Debye	5.87257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	577.96
PM7_COSMO_Volue_cubic_ang	747.81
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	2.640798509545607
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(oxazol-2-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1coc(n1)NC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ncco1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C29H34N2O15/c1-13(32)39-10-18-6-7-19-20(26(37)31-29-30-8-9-38-29)11-41-27(22(18)19)46-28-25(44-17(5)36)24(43-16(4)35)23(42-15(3)34)21(45-28)12-40-14(2)33/h6,8-9,11,19,21-25,27-28H,7,10,12H2,1-5H3,(H,30,31,37)/f/h31H
InChI_3D	1S/C29H34N2O15/c1-13(32)39-10-18-6-7-19-20(26(37)31-29-30-8-9-38-29)11-41-27(22(18)19)46-28-25(44-17(5)36)24(43-16(4)35)23(42-15(3)34)21(45-28)12-40-14(2)33/h6,8-9,11,19,21-25,27-28H,7,10,12H2,1-5H3,(H,30,31,37)/t19-,21-,22-,23-,24+,25-,27+,28+/m1/s1
AuxInfo	1/1/N:26,27,24,23,25,4,14,1,2,28,5,29,12,13,10,9,11,7,15,6,20,16,18,17,19,8,21,22,3,30,31,36,37,34,33,35,32,38,44,45,39,42,41,43,40,46/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;d4;s6;;;;;;s4;s6s14;s7s15;;s17;s17;s18;s16;s19;s9;s10;s11;s12;s13;s7;s20;s1d3;s3s8;d8;d9;d10;d11;d12;d13;s2s3;s5s21;s20s22;s9s17;s10s18;s11s19;s12s28;s13s29;s21s22;s1;s2;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.1317,.5561,0;3.6414,3.5275,0;3.4252,2.5453,0;5.7248,1.3701,0;2.4738,2.2375,0;9.3443,7.2393,0;6.614,9.2095,0;9.0112,3.8838,0;8.2237,.5009,0;1.9819,6.0839,0;4.1745,.8687,0;4.1756,1.8757,0;5.1338,2.1857,0;7.0617,6.4634,0;6.1377,6.8461,0;7.1979,5.4727,0;5.342,6.2318,0;5.3392,3.1644,0;6.4022,4.8585,0;8.8791,8.1245,0;5.6149,9.2521,0;9.4764,2.9986,0;9.2237,.4996,0;2.1993,7.06,0;6.7248,1.3689,0;3.6725,5.7073,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;10.3435,7.1996,0;7.1505,10.0534,0;9.5452,4.7293,0;7.7226,-.3645,0;1.0279,5.7842,0;.5007,1.5426,0;4.5983,3.837,0;5.4703,5.2349,0;8.8103,6.3938,0;7.0766,8.3229,0;8.012,3.9236,0;7.7248,1.3676,0;2.7185,5.4076,0;5.8707,4.0114,0;-.2944,-.4041,0;-.7821,1.1062,0;5.2856,.0804,0;3.2712,3.8636,0;3.6773,.9216,0;4.0699,.3798,0;4.2788,2.365,0;5.6228,2.2899,0;7.1689,6.9518,0;5.7685,7.1832,0;7.6741,5.6254,0;5.1108,6.6751,0;5.8029,2.9772,0;6.7725,4.5225,0;9.3217,8.3571,0;8.4365,7.8919,0;8.6465,8.5671,0;5.6362,9.7517,0;5.5936,8.7526,0;5.1153,9.2735,0;9.919,3.2312,0;9.0338,2.766,0;9.709,2.556,0;9.2231,-.0004,0;9.2243,.9996,0;9.7237,.499,0;1.7113,7.1687,0;2.6874,6.9513,0;2.3081,7.5481,0;6.7242,.8689,0;6.7254,1.8689,0;3.5226,6.1843,0;3.8224,5.2303,0;2.6357,.9246,0;
Duplicates	CHEMBL5195751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195751.sdf