CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104942 (5133)

Formula C₂₄H₁₉NO₅

MW 401.42

InChIKey VUZILVUTBLBRGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.5924

PSA 66.76

MR 113.737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.34738

PM7_Total_Energy_ev -4866.24185

PM7_Electronic_Energy_ev -41703.2318

PM7_Dipole_Debye 7.24849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 374.15

PM7_COSMO_Volue_cubic_ang 445.66

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.1088207364341085

OPENEYE_Name (16~{R},20~{R})-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(14),3,5,7,9,11,15(23),24-octaene-2,18-dione

SMILES c1ccc2cc3c(cc2c1)c(=O)c4ccc5c(c4n3C)C6C(C(O5)(C)C)OC(=O)O6

Canonical_SMILES O=C1O[C@@H]2[C@H](O1)c1c(OC2(C)C)ccc2c1n(C)c1c(c2=O)cc2c(c1)cccc2

InChI 1/C24H19NO5/c1-24(2)22-21(28-23(27)29-22)18-17(30-24)9-8-14-19(18)25(3)16-11-13-7-5-4-6-12(13)10-15(16)20(14)26/h4-11,21-22H,1-3H3

InChI_3D 1S/C24H19NO5/c1-24(2)22-21(28-23(27)29-22)18-17(30-24)9-8-14-19(18)25(3)16-11-13-7-5-4-6-12(13)10-15(16)20(14)26/h4-11,21-22H,1-3H3/t21-,22-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,14,16,13,15,17,19,20,18,21,25,26,27,29,30,28/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s8s9;s5;d7;;d8s12;d11s13;s6d13;s11s12;;s13;s19;s20;s21;s21;;s14s15s24;d17;d18;s16s21;s18s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;5.5,2.5981,0;6,3.4641,0;2.5,.866,0;1.5,2.5981,0;1.5,.866,0;1,1.7321,0;4.5,2.5981,0;3,1.732,0;4.5,4.3301,0;2.5,2.5981,0;4,3.4641,0;5.5,4.3301,0;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;6.4397,6.4042,0;2.5,4.3301,0;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;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.75,2.1651,0;6.5,3.4641,0;2.75,.433,0;1.25,3.0311,0;4.5,5.1961,0;4.0027,6.0099,0;4.7037,7.6988,0;5.6885,7.8724,0;5.1093,8.278,0;6.2687,6.874,0;6.6107,5.9343,0;6.9095,6.5752,0;2.067,4.0801,0;2.933,4.5801,0;2.25,4.7631,0;

Duplicates CHEMBL104942

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.sdf

Formula	C₂₄H₁₉NO₅
MW	401.42
InChIKey	VUZILVUTBLBRGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.5924
PSA	66.76
MR	113.737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.34738
PM7_Total_Energy_ev	-4866.24185
PM7_Electronic_Energy_ev	-41703.2318
PM7_Dipole_Debye	7.24849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	374.15
PM7_COSMO_Volue_cubic_ang	445.66
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.1088207364341085
OPENEYE_Name	(16~{R},20~{R})-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(14),3,5,7,9,11,15(23),24-octaene-2,18-dione
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4ccc5c(c4n3C)C6C(C(O5)(C)C)OC(=O)O6
Canonical_SMILES	O=C1O[C@@H]2[C@H](O1)c1c(OC2(C)C)ccc2c1n(C)c1c(c2=O)cc2c(c1)cccc2
InChI	1/C24H19NO5/c1-24(2)22-21(28-23(27)29-22)18-17(30-24)9-8-14-19(18)25(3)16-11-13-7-5-4-6-12(13)10-15(16)20(14)26/h4-11,21-22H,1-3H3
InChI_3D	1S/C24H19NO5/c1-24(2)22-21(28-23(27)29-22)18-17(30-24)9-8-14-19(18)25(3)16-11-13-7-5-4-6-12(13)10-15(16)20(14)26/h4-11,21-22H,1-3H3/t21-,22-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,14,16,13,15,17,19,20,18,21,25,26,27,29,30,28/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s8s9;s5;d7;;d8s12;d11s13;s6d13;s11s12;;s13;s19;s20;s21;s21;;s14s15s24;d17;d18;s16s21;s18s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;5.5,2.5981,0;6,3.4641,0;2.5,.866,0;1.5,2.5981,0;1.5,.866,0;1,1.7321,0;4.5,2.5981,0;3,1.732,0;4.5,4.3301,0;2.5,2.5981,0;4,3.4641,0;5.5,4.3301,0;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;6.4397,6.4042,0;2.5,4.3301,0;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;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.75,2.1651,0;6.5,3.4641,0;2.75,.433,0;1.25,3.0311,0;4.5,5.1961,0;4.0027,6.0099,0;4.7037,7.6988,0;5.6885,7.8724,0;5.1093,8.278,0;6.2687,6.874,0;6.6107,5.9343,0;6.9095,6.5752,0;2.067,4.0801,0;2.933,4.5801,0;2.25,4.7631,0;
Duplicates	CHEMBL104942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104942.sdf