CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105599 (5798)

Formula C₂₅H₂₁NO₆

MW 431.44

InChIKey IGTJOTFXMOQZNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.601

PSA 75.99

MR 120.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.3844

PM7_Total_Energy_ev -5310.87706

PM7_Electronic_Energy_ev -47396.83847

PM7_Dipole_Debye 5.88055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 399.29

PM7_COSMO_Volue_cubic_ang 479.08

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 3.078109755259178

OPENEYE_Name (16~{R},20~{R})-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{16,20}]pentacosa-1(25),3,5,7,9,11,14,23-octaene-2,18-dione

SMILES c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C6C5OC(=O)O6)(C)C

Canonical_SMILES COc1cc2OC(C)(C)[C@H]3[C@@H](c2c2c1c(=O)c1c(n2C)cc2c(c1)cccc2)OC(=O)O3

InChI 1/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-17(32-25)11-16(29-4)18-20(19)26(3)15-10-13-8-6-5-7-12(13)9-14(15)21(18)27/h5-11,22-23H,1-4H3

InChI_3D 1S/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-17(32-25)11-16(29-4)18-20(19)26(3)15-10-13-8-6-5-7-12(13)9-14(15)21(18)27/h5-11,22-23H,1-4H3/t22-,23-/m1/s1

AuxInfo 1/0/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,13,16,15,11,12,14,17,19,20,18,21,26,27,28,32,30,31,29/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s21;s21;;;s13s14s24;d17;d18;s15s21;s18s19;s18s20;s16s25;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,.866,0;1.5,2.5981,0;6,3.4641,0;1.5,.866,0;1,1.7321,0;3,1.732,0;4.5,2.5981,0;4.5,4.3301,0;2.5,2.5981,0;4,3.4641,0;5.5,4.3301,0;5.5,2.5981,0;4,1.732,0;2.9173,6.3986,0;4,5.1961,0;4.5,6.0622,0;5.5,6.0622,0;5.1961,7.7856,0;7.1445,6.6607,0;2.5,4.3301,0;7,1.732,0;3,3.4641,0;4.5,.866,0;2.0513,6.8986,0;6,5.1961,0;3.0219,5.4041,0;3.8309,6.8053,0;6,1.732,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;1.25,3.0311,0;6.5,3.4641,0;4.5,5.1961,0;4.0027,6.0099,0;5.6885,7.8724,0;4.7037,7.6988,0;5.1093,8.278,0;6.9735,7.1306,0;7.3155,6.1909,0;7.6143,6.8317,0;2.067,4.0801,0;2.933,4.5801,0;2.25,4.7631,0;7,2.232,0;7,1.232,0;7.5,1.732,0;

Duplicates CHEMBL105599

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.sdf

Formula	C₂₅H₂₁NO₆
MW	431.44
InChIKey	IGTJOTFXMOQZNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.601
PSA	75.99
MR	120.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.3844
PM7_Total_Energy_ev	-5310.87706
PM7_Electronic_Energy_ev	-47396.83847
PM7_Dipole_Debye	5.88055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	399.29
PM7_COSMO_Volue_cubic_ang	479.08
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	3.078109755259178
OPENEYE_Name	(16~{R},20~{R})-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{16,20}]pentacosa-1(25),3,5,7,9,11,14,23-octaene-2,18-dione
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C6C5OC(=O)O6)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)[C@H]3[C@@H](c2c2c1c(=O)c1c(n2C)cc2c(c1)cccc2)OC(=O)O3
InChI	1/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-17(32-25)11-16(29-4)18-20(19)26(3)15-10-13-8-6-5-7-12(13)9-14(15)21(18)27/h5-11,22-23H,1-4H3
InChI_3D	1S/C25H21NO6/c1-25(2)23-22(30-24(28)31-23)19-17(32-25)11-16(29-4)18-20(19)26(3)15-10-13-8-6-5-7-12(13)9-14(15)21(18)27/h5-11,22-23H,1-4H3/t22-,23-/m1/s1
AuxInfo	1/0/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,13,16,15,11,12,14,17,19,20,18,21,26,27,28,32,30,31,29/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s21;s21;;;s13s14s24;d17;d18;s15s21;s18s19;s18s20;s16s25;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,.866,0;1.5,2.5981,0;6,3.4641,0;1.5,.866,0;1,1.7321,0;3,1.732,0;4.5,2.5981,0;4.5,4.3301,0;2.5,2.5981,0;4,3.4641,0;5.5,4.3301,0;5.5,2.5981,0;4,1.732,0;2.9173,6.3986,0;4,5.1961,0;4.5,6.0622,0;5.5,6.0622,0;5.1961,7.7856,0;7.1445,6.6607,0;2.5,4.3301,0;7,1.732,0;3,3.4641,0;4.5,.866,0;2.0513,6.8986,0;6,5.1961,0;3.0219,5.4041,0;3.8309,6.8053,0;6,1.732,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;1.25,3.0311,0;6.5,3.4641,0;4.5,5.1961,0;4.0027,6.0099,0;5.6885,7.8724,0;4.7037,7.6988,0;5.1093,8.278,0;6.9735,7.1306,0;7.3155,6.1909,0;7.6143,6.8317,0;2.067,4.0801,0;2.933,4.5801,0;2.25,4.7631,0;7,2.232,0;7,1.232,0;7.5,1.732,0;
Duplicates	CHEMBL105599
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105599.sdf