CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191214 (2533508)

Formula C₂₂H₂₈N₂O₇

MW 432.47

InChIKey MLAJCOWHYHEDMT-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.57

logP -0.1336

PSA 150.39

MR 112.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.5212

PM7_Total_Energy_ev -5519.8615

PM7_Electronic_Energy_ev -49226.34206

PM7_Dipole_Debye 6.42441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 410.05

PM7_COSMO_Volue_cubic_ang 504.39

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.495421299397187

OPENEYE_Name (3~{S})-1-[[(3~{R},3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-6,9-dimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydro-3~{H}-azuleno[4,5-b]furan-3-yl]methyl]-3-(hydroxymethyl)-2-oxo-3,4-dihydropyridine-5-carboxamide

SMILES C1=C(CC(C(=O)N1CC2C(=O)OC3C2C(CC(=C)C4C3C(=C)C(C4)O)O)CO)C(=O)N

Canonical_SMILES OC[C@@H]1CC(=CN(C1=O)C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)C(=O)N

InChI 1/C22H28N2O7/c1-9-3-16(27)18-14(7-24-6-11(20(23)28)4-12(8-25)21(24)29)22(30)31-19(18)17-10(2)15(26)5-13(9)17/h6,12-19,25-27H,1-5,7-8H2,(H2,23,28)/f/h23H2

InChI_3D 1S/C22H28N2O7/c1-9-3-16(27)18-14(7-24-6-11(20(23)28)4-12(8-25)21(24)29)22(30)31-19(18)17-10(2)15(26)5-13(9)17/h6,12-19,25-27H,1-5,7-8H2,(H2,23,28)/t12-,13-,14-,15-,16-,17-,18+,19+/m0/s1

AuxInfo 1/1/N:7,8,11,10,12,1,22,21,3,4,2,16,13,17,15,20,14,18,19,9,5,6,24,23,31,29,30,27,25,26,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s2;s2;s3;;s3s12;s4s13;s4s12;s5s10;s6;s17;s14s18;s11s18;s16;s17;s1s5s22;s9;d5;d6;d9;s6s19;s15;s20;s21;s1;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s24;s29;s30;s31;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8716,7.9247,0;-1.7486,7.6654,0;.8675,1.5027,0;-1.0084,4.6544,0;1.3701,8.7916,0;-2.6177,7.1707,0;-1.7328,-.0038,0;;1.4425,7.088,0;-.6416,8.8797,0;-.1392,7.9972,0;-.8233,7.2466,0;-1.6362,8.6749,0;.8675,.4975,0;0,4.7604,0;.2108,5.7519,0;-.6672,6.2589,0;1.1513,6.1206,0;2.5912,.7997,0;0,3.0104,0;0,2.0104,0;-1.7313,-1.0038,0;1.735,2.0001,0;-1.5085,3.7884,0;-2.5995,.495,0;-1.4205,5.5806,0;-1.7345,9.6701,0;1.3023,5.1321,0;3.5762,.9724,0;-1.3012,1.7514,0;1.8701,8.7925,0;1.1193,9.2242,0;-2.6208,6.6707,0;-3.0492,7.4233,0;.321,-.3833,0;-.321,-.3833,0;1.8767,6.84,0;1.7817,7.4554,0;-.1836,9.0803,0;-.7932,9.3562,0;.0463,7.5329,0;-.9243,7.7363,0;-2.1362,8.678,0;1.0376,.0273,0;.4973,4.7081,0;.2482,6.2505,0;-1.1385,6.4259,0;1.65,6.0855,0;2.5049,1.2922,0;2.6776,.3072,0;.5,3.0104,0;-.5,3.0104,0;-1.298,-1.2531,0;-2.164,-1.2544,0;-2.19,9.8763,0;1.7681,4.9504,0;3.7476,1.4421,0;

Duplicates CHEMBL5191214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.sdf

Formula	C₂₂H₂₈N₂O₇
MW	432.47
InChIKey	MLAJCOWHYHEDMT-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.57
logP	-0.1336
PSA	150.39
MR	112.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.5212
PM7_Total_Energy_ev	-5519.8615
PM7_Electronic_Energy_ev	-49226.34206
PM7_Dipole_Debye	6.42441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	410.05
PM7_COSMO_Volue_cubic_ang	504.39
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.495421299397187
OPENEYE_Name	(3~{S})-1-[[(3~{R},3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-6,9-dimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydro-3~{H}-azuleno[4,5-b]furan-3-yl]methyl]-3-(hydroxymethyl)-2-oxo-3,4-dihydropyridine-5-carboxamide
SMILES	C1=C(CC(C(=O)N1CC2C(=O)OC3C2C(CC(=C)C4C3C(=C)C(C4)O)O)CO)C(=O)N
Canonical_SMILES	OC[C@@H]1CC(=CN(C1=O)C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)C(=O)N
InChI	1/C22H28N2O7/c1-9-3-16(27)18-14(7-24-6-11(20(23)28)4-12(8-25)21(24)29)22(30)31-19(18)17-10(2)15(26)5-13(9)17/h6,12-19,25-27H,1-5,7-8H2,(H2,23,28)/f/h23H2
InChI_3D	1S/C22H28N2O7/c1-9-3-16(27)18-14(7-24-6-11(20(23)28)4-12(8-25)21(24)29)22(30)31-19(18)17-10(2)15(26)5-13(9)17/h6,12-19,25-27H,1-5,7-8H2,(H2,23,28)/t12-,13-,14-,15-,16-,17-,18+,19+/m0/s1
AuxInfo	1/1/N:7,8,11,10,12,1,22,21,3,4,2,16,13,17,15,20,14,18,19,9,5,6,24,23,31,29,30,27,25,26,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;s2;s2;s3;;s3s12;s4s13;s4s12;s5s10;s6;s17;s14s18;s11s18;s16;s17;s1s5s22;s9;d5;d6;d9;s6s19;s15;s20;s21;s1;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s24;s24;s29;s30;s31;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8716,7.9247,0;-1.7486,7.6654,0;.8675,1.5027,0;-1.0084,4.6544,0;1.3701,8.7916,0;-2.6177,7.1707,0;-1.7328,-.0038,0;;1.4425,7.088,0;-.6416,8.8797,0;-.1392,7.9972,0;-.8233,7.2466,0;-1.6362,8.6749,0;.8675,.4975,0;0,4.7604,0;.2108,5.7519,0;-.6672,6.2589,0;1.1513,6.1206,0;2.5912,.7997,0;0,3.0104,0;0,2.0104,0;-1.7313,-1.0038,0;1.735,2.0001,0;-1.5085,3.7884,0;-2.5995,.495,0;-1.4205,5.5806,0;-1.7345,9.6701,0;1.3023,5.1321,0;3.5762,.9724,0;-1.3012,1.7514,0;1.8701,8.7925,0;1.1193,9.2242,0;-2.6208,6.6707,0;-3.0492,7.4233,0;.321,-.3833,0;-.321,-.3833,0;1.8767,6.84,0;1.7817,7.4554,0;-.1836,9.0803,0;-.7932,9.3562,0;.0463,7.5329,0;-.9243,7.7363,0;-2.1362,8.678,0;1.0376,.0273,0;.4973,4.7081,0;.2482,6.2505,0;-1.1385,6.4259,0;1.65,6.0855,0;2.5049,1.2922,0;2.6776,.3072,0;.5,3.0104,0;-.5,3.0104,0;-1.298,-1.2531,0;-2.164,-1.2544,0;-2.19,9.8763,0;1.7681,4.9504,0;3.7476,1.4421,0;
Duplicates	CHEMBL5191214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191214.sdf