CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191443 (2533769)

Formula C₂₈H₂₂N₂O₇

MW 498.49

InChIKey QGUYVTWYUBIPFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.9676

PSA 120.11

MR 132.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.63001

PM7_Total_Energy_ev -6173.68622

PM7_Electronic_Energy_ev -55413.3667

PM7_Dipole_Debye 9.43925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.713

PM7_COSMO_Area_square_ang 461.01

PM7_COSMO_Volue_cubic_ang 543.46

PM7_Electron_Affinity_ev 1.713

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 3.9466048541041725

OPENEYE_Name (5~{S})-5-ethyl-5-hydroxy-14-[4-(hydroxymethyl)phenyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

SMILES c1cc(ccc1c2c3cc4c(cc3nc-5c2Cn6c5cc7c(c6=O)COC(=O)C7(CC)O)OCO4)CO

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1ccc(cc1)CO

InChI 1/C28H22N2O7/c1-2-28(34)19-8-21-25-17(10-30(21)26(32)18(19)12-35-27(28)33)24(15-5-3-14(11-31)4-6-15)16-7-22-23(37-13-36-22)9-20(16)29-25/h3-9,31,34H,2,10-13H2,1H3

InChI_3D 1S/C28H22N2O7/c1-2-28(34)19-8-21-25-17(10-30(21)26(32)18(19)12-35-27(28)33)24(15-5-3-14(11-31)4-6-15)16-7-22-23(37-13-36-22)9-20(16)29-25/h3-9,31,34H,2,10-13H2,1H3/t28-/m0/s1

AuxInfo 1/0/N:26,28,3,4,1,2,5,16,6,22,27,23,24,11,8,7,10,19,18,12,17,13,14,9,15,20,21,25,29,30,37,31,32,36,35,33,34/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7s8;d9;s3d4;d6s7;s5;s6d13;s10;;s15d16;s16;d18;s19;;s10;s19;;s18s21;;s11;s25s26;s12d15;s17s20s22;d20;d21;s13s24;s14s24;s21s23;s25;s27;s1;s2;s3;s4;s5;s6;s16;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-1.75,0;-1.732,-3.75,0;-.866,-2.25,0;;0,-1.75,0;.866,-2.25,0;0,2.0104,0;-.866,-3.25,0;-2.5981,-2.25,0;-2.5981,-3.25,0;.866,-3.25,0;2.2238,-4.4726,0;1.8171,-3.559,0;3.2183,-4.5771,0;3.8061,-3.7681,0;3.3994,-2.8545,0;4.6196,-5.5952,0;1.8171,-1.941,0;4.8006,-3.8726,0;-4.1369,-2.75,0;3.6251,-5.4906,0;3.8169,-8.2339,0;0,3.0104,0;3.7472,-7.2364,0;0,-3.75,0;2.4049,-2.75,0;3.9872,-2.0455,0;5.0263,-6.5087,0;-3.5491,-1.941,0;-3.5491,-3.559,0;5.2074,-4.7861,0;2.6548,-5.7326,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-1.25,0;-1.732,-4.25,0;1.9299,-4.8771,0;1.6137,-1.4842,0;2.2501,-1.691,0;4.7658,-3.3738,0;5.2858,-3.7516,0;-4.5085,-3.0846,0;-4.5085,-2.4154,0;4.3157,-8.1991,0;3.3181,-8.2688,0;3.8518,-8.7327,0;-.5,3.0104,0;.5,3.0104,0;4.2459,-7.2015,0;3.2484,-7.2712,0;2.517,-6.2132,0;-.433,4.2604,0;

Duplicates CHEMBL5191443

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.sdf

Formula	C₂₈H₂₂N₂O₇
MW	498.49
InChIKey	QGUYVTWYUBIPFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.9676
PSA	120.11
MR	132.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.63001
PM7_Total_Energy_ev	-6173.68622
PM7_Electronic_Energy_ev	-55413.3667
PM7_Dipole_Debye	9.43925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.713
PM7_COSMO_Area_square_ang	461.01
PM7_COSMO_Volue_cubic_ang	543.46
PM7_Electron_Affinity_ev	1.713
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	3.9466048541041725
OPENEYE_Name	(5~{S})-5-ethyl-5-hydroxy-14-[4-(hydroxymethyl)phenyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILES	c1cc(ccc1c2c3cc4c(cc3nc-5c2Cn6c5cc7c(c6=O)COC(=O)C7(CC)O)OCO4)CO
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1ccc(cc1)CO
InChI	1/C28H22N2O7/c1-2-28(34)19-8-21-25-17(10-30(21)26(32)18(19)12-35-27(28)33)24(15-5-3-14(11-31)4-6-15)16-7-22-23(37-13-36-22)9-20(16)29-25/h3-9,31,34H,2,10-13H2,1H3
InChI_3D	1S/C28H22N2O7/c1-2-28(34)19-8-21-25-17(10-30(21)26(32)18(19)12-35-27(28)33)24(15-5-3-14(11-31)4-6-15)16-7-22-23(37-13-36-22)9-20(16)29-25/h3-9,31,34H,2,10-13H2,1H3/t28-/m0/s1
AuxInfo	1/0/N:26,28,3,4,1,2,5,16,6,22,27,23,24,11,8,7,10,19,18,12,17,13,14,9,15,20,21,25,29,30,37,31,32,36,35,33,34/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7s8;d9;s3d4;d6s7;s5;s6d13;s10;;s15d16;s16;d18;s19;;s10;s19;;s18s21;;s11;s25s26;s12d15;s17s20s22;d20;d21;s13s24;s14s24;s21s23;s25;s27;s1;s2;s3;s4;s5;s6;s16;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-1.75,0;-1.732,-3.75,0;-.866,-2.25,0;;0,-1.75,0;.866,-2.25,0;0,2.0104,0;-.866,-3.25,0;-2.5981,-2.25,0;-2.5981,-3.25,0;.866,-3.25,0;2.2238,-4.4726,0;1.8171,-3.559,0;3.2183,-4.5771,0;3.8061,-3.7681,0;3.3994,-2.8545,0;4.6196,-5.5952,0;1.8171,-1.941,0;4.8006,-3.8726,0;-4.1369,-2.75,0;3.6251,-5.4906,0;3.8169,-8.2339,0;0,3.0104,0;3.7472,-7.2364,0;0,-3.75,0;2.4049,-2.75,0;3.9872,-2.0455,0;5.0263,-6.5087,0;-3.5491,-1.941,0;-3.5491,-3.559,0;5.2074,-4.7861,0;2.6548,-5.7326,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-1.25,0;-1.732,-4.25,0;1.9299,-4.8771,0;1.6137,-1.4842,0;2.2501,-1.691,0;4.7658,-3.3738,0;5.2858,-3.7516,0;-4.5085,-3.0846,0;-4.5085,-2.4154,0;4.3157,-8.1991,0;3.3181,-8.2688,0;3.8518,-8.7327,0;-.5,3.0104,0;.5,3.0104,0;4.2459,-7.2015,0;3.2484,-7.2712,0;2.517,-6.2132,0;-.433,4.2604,0;
Duplicates	CHEMBL5191443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191443.sdf