CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199584 (2542561)

Formula C₂₉H₃₄N₂O₁₅

MW 650.59

InChIKey GJUNXPHIXCJOOC-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -0.03

logP 0.3038

PSA 203.31

MR 147.436

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.49843

PM7_Total_Energy_ev -8820.64299

PM7_Electronic_Energy_ev -93993.3906

PM7_Dipole_Debye 3.03364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 559.26

PM7_COSMO_Volue_cubic_ang 752.11

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 9.27

PM7_Global_Hardness_ev 4.635

PM7_Global_Softness_ev 0.21574973031283712

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -1.15875

PM7_Electrophilicity_ev 3.0290615965480043

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

SMILES c1cnn(c1)OC(=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)On1cccn1)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/c1-14(32)38-11-19-7-8-20-21(27(37)46-31-10-6-9-30-31)12-40-28(23(19)20)45-29-26(43-18(5)36)25(42-17(4)35)24(41-16(3)34)22(44-29)13-39-15(2)33/h6-7,9-10,12,20,22-26,28-29H,8,11,13H2,1-5H3

InChI_3D 1S/C29H34N2O15/c1-14(32)38-11-19-7-8-20-21(27(37)46-31-10-6-9-30-31)12-40-28(23(19)20)45-29-26(43-18(5)36)25(42-17(4)35)24(41-16(3)34)22(44-29)13-39-15(2)33/h6-7,9-10,12,20,22-26,28-29H,8,11,13H2,1-5H3/t20-,22-,23-,24-,25+,26-,28+,29+/m1/s1

AuxInfo 1/0/N:26,27,24,23,25,1,4,14,2,3,28,5,29,12,13,10,9,11,7,15,6,20,16,18,17,19,8,21,22,30,31,36,37,34,33,35,32,44,45,38,42,41,43,39,46,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d5;d4;s6;;;;;;s4;s6s14;s7s15;;s17;s17;s18;s16;s19;s9;s10;s11;s12;s13;s7;s20;d2;s3s30;d8;d9;d10;d11;d12;d13;s5s21;s20s22;s8s31;s9s17;s10s18;s11s19;s12s28;s13s29;s21s22;s1;s2;s3;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;/rC:;-.3065,.9518,0;1.0015,0,0;5.1319,.5557,0;3.6418,3.5272,0;3.4256,2.545,0;5.725,1.3697,0;2.4741,2.2373,0;9.345,7.2386,0;6.6148,9.209,0;9.0116,3.8831,0;8.2239,.5003,0;1.9825,6.0838,0;4.1747,.8684,0;4.1759,1.8754,0;5.1341,2.1853,0;7.0623,6.4629,0;6.1384,6.8456,0;7.1985,5.4722,0;5.3426,6.2314,0;5.3396,3.164,0;6.4027,4.858,0;10.3442,7.1988,0;7.1513,10.0529,0;9.4768,2.9979,0;9.2239,.499,0;1.0284,5.7841,0;6.725,1.3684,0;3.6731,5.7071,0;.5008,1.5426,0;1.3133,.9518,0;1.7319,2.9075,0;8.8799,8.1239,0;5.6157,9.2517,0;9.5457,4.7286,0;7.7227,-.365,0;2.2,7.0599,0;4.5988,3.8367,0;5.4708,5.2345,0;2.2648,1.2595,0;8.8109,6.3932,0;7.0773,8.3224,0;8.0124,3.923,0;7.725,1.367,0;2.719,5.4074,0;5.8712,4.011,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;5.2857,.08,0;3.2716,3.8634,0;3.6775,.9213,0;4.07,.3795,0;4.2791,2.3646,0;5.6231,2.2895,0;7.1696,6.9512,0;5.7691,7.1827,0;7.6746,5.6248,0;5.1114,6.6748,0;5.8032,2.9768,0;6.773,4.522,0;10.3641,7.6984,0;10.3243,6.6992,0;10.8438,7.1789,0;6.7294,10.3211,0;7.5733,9.7846,0;7.4196,10.4748,0;9.9194,3.2305,0;9.0341,2.7653,0;9.7093,2.5553,0;9.2232,-.001,0;9.2245,.999,0;9.7239,.4983,0;.8786,6.2612,0;1.1783,5.3071,0;.5514,5.6343,0;6.7244,.8684,0;6.7257,1.8684,0;3.5232,6.1841,0;3.8229,5.23,0;

Duplicates CHEMBL5199584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.sdf

Formula	C₂₉H₃₄N₂O₁₅
MW	650.59
InChIKey	GJUNXPHIXCJOOC-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-0.03
logP	0.3038
PSA	203.31
MR	147.436
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.49843
PM7_Total_Energy_ev	-8820.64299
PM7_Electronic_Energy_ev	-93993.3906
PM7_Dipole_Debye	3.03364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	559.26
PM7_COSMO_Volue_cubic_ang	752.11
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	9.27
PM7_Global_Hardness_ev	4.635
PM7_Global_Softness_ev	0.21574973031283712
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-1.15875
PM7_Electrophilicity_ev	3.0290615965480043
OPENEYE_Name	pyrazol-1-yl (1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	c1cnn(c1)OC(=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)On1cccn1)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/c1-14(32)38-11-19-7-8-20-21(27(37)46-31-10-6-9-30-31)12-40-28(23(19)20)45-29-26(43-18(5)36)25(42-17(4)35)24(41-16(3)34)22(44-29)13-39-15(2)33/h6-7,9-10,12,20,22-26,28-29H,8,11,13H2,1-5H3
InChI_3D	1S/C29H34N2O15/c1-14(32)38-11-19-7-8-20-21(27(37)46-31-10-6-9-30-31)12-40-28(23(19)20)45-29-26(43-18(5)36)25(42-17(4)35)24(41-16(3)34)22(44-29)13-39-15(2)33/h6-7,9-10,12,20,22-26,28-29H,8,11,13H2,1-5H3/t20-,22-,23-,24-,25+,26-,28+,29+/m1/s1
AuxInfo	1/0/N:26,27,24,23,25,1,4,14,2,3,28,5,29,12,13,10,9,11,7,15,6,20,16,18,17,19,8,21,22,30,31,36,37,34,33,35,32,44,45,38,42,41,43,39,46,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d5;d4;s6;;;;;;s4;s6s14;s7s15;;s17;s17;s18;s16;s19;s9;s10;s11;s12;s13;s7;s20;d2;s3s30;d8;d9;d10;d11;d12;d13;s5s21;s20s22;s8s31;s9s17;s10s18;s11s19;s12s28;s13s29;s21s22;s1;s2;s3;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;/rC:;-.3065,.9518,0;1.0015,0,0;5.1319,.5557,0;3.6418,3.5272,0;3.4256,2.545,0;5.725,1.3697,0;2.4741,2.2373,0;9.345,7.2386,0;6.6148,9.209,0;9.0116,3.8831,0;8.2239,.5003,0;1.9825,6.0838,0;4.1747,.8684,0;4.1759,1.8754,0;5.1341,2.1853,0;7.0623,6.4629,0;6.1384,6.8456,0;7.1985,5.4722,0;5.3426,6.2314,0;5.3396,3.164,0;6.4027,4.858,0;10.3442,7.1988,0;7.1513,10.0529,0;9.4768,2.9979,0;9.2239,.499,0;1.0284,5.7841,0;6.725,1.3684,0;3.6731,5.7071,0;.5008,1.5426,0;1.3133,.9518,0;1.7319,2.9075,0;8.8799,8.1239,0;5.6157,9.2517,0;9.5457,4.7286,0;7.7227,-.365,0;2.2,7.0599,0;4.5988,3.8367,0;5.4708,5.2345,0;2.2648,1.2595,0;8.8109,6.3932,0;7.0773,8.3224,0;8.0124,3.923,0;7.725,1.367,0;2.719,5.4074,0;5.8712,4.011,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;5.2857,.08,0;3.2716,3.8634,0;3.6775,.9213,0;4.07,.3795,0;4.2791,2.3646,0;5.6231,2.2895,0;7.1696,6.9512,0;5.7691,7.1827,0;7.6746,5.6248,0;5.1114,6.6748,0;5.8032,2.9768,0;6.773,4.522,0;10.3641,7.6984,0;10.3243,6.6992,0;10.8438,7.1789,0;6.7294,10.3211,0;7.5733,9.7846,0;7.4196,10.4748,0;9.9194,3.2305,0;9.0341,2.7653,0;9.7093,2.5553,0;9.2232,-.001,0;9.2245,.999,0;9.7239,.4983,0;.8786,6.2612,0;1.1783,5.3071,0;.5514,5.6343,0;6.7244,.8684,0;6.7257,1.8684,0;3.5232,6.1841,0;3.8229,5.23,0;
Duplicates	CHEMBL5199584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199584.sdf