CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187078_p0_t0 (2528960)

Formula C₁₉H₁₇N₃O₅

MW 367.36

InChIKey RIHGJXXAWZEHLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.1152

PSA 102.68

MR 91.8765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.26065

PM7_Total_Energy_ev -4595.60844

PM7_Electronic_Energy_ev -34891.58663

PM7_Dipole_Debye 2.47238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 362.14

PM7_COSMO_Volue_cubic_ang 404.1

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 3.4976168500134155

OPENEYE_Name (2~{S},5~{R},6~{R})-13-(benzylamino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c1ccc(cc1)CNC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)NCc1ccccc1

InChI 1/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2

InChI_3D 1S/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/t13-,18-,19+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,10,19,15,14,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s6;s7d9;s8s9s18;s13s19;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,6.0104,0;2.5981,5.5104,0;2.9345,7.0931,0;1.7321,4.0104,0;.866,5.5104,0;2.5981,4.5104,0;.866,4.5104,0;3.5223,7.9021,0;5.8746,5.575,0;4.9235,6.884,0;5.8746,6.575,0;4.3357,6.075,0;0,3.0104,0;1.94,6.9885,0;3.3412,6.1795,0;0,4.0104,0;0,6.0104,0;3.4641,4.0104,0;4.5168,7.7976,0;4.9235,5.266,0;6.2384,8.2868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,3.5104,0;3.0729,8.1213,0;3.6601,8.3827,0;6.3718,5.6273,0;5.9785,5.0859,0;5.2581,7.2556,0;6.3718,6.5227,0;4.0857,5.642,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;6.714,8.4413,0;

Duplicates CHEMBL5187078_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.sdf

Formula	C₁₉H₁₇N₃O₅
MW	367.36
InChIKey	RIHGJXXAWZEHLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.1152
PSA	102.68
MR	91.8765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.26065
PM7_Total_Energy_ev	-4595.60844
PM7_Electronic_Energy_ev	-34891.58663
PM7_Dipole_Debye	2.47238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	362.14
PM7_COSMO_Volue_cubic_ang	404.1
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	3.4976168500134155
OPENEYE_Name	(2~{S},5~{R},6~{R})-13-(benzylamino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c1ccc(cc1)CNC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)NCc1ccccc1
InChI	1/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2
InChI_3D	1S/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/t13-,18-,19+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,10,19,15,14,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s6;s7d9;s8s9s18;s13s19;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,6.0104,0;2.5981,5.5104,0;2.9345,7.0931,0;1.7321,4.0104,0;.866,5.5104,0;2.5981,4.5104,0;.866,4.5104,0;3.5223,7.9021,0;5.8746,5.575,0;4.9235,6.884,0;5.8746,6.575,0;4.3357,6.075,0;0,3.0104,0;1.94,6.9885,0;3.3412,6.1795,0;0,4.0104,0;0,6.0104,0;3.4641,4.0104,0;4.5168,7.7976,0;4.9235,5.266,0;6.2384,8.2868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,3.5104,0;3.0729,8.1213,0;3.6601,8.3827,0;6.3718,5.6273,0;5.9785,5.0859,0;5.2581,7.2556,0;6.3718,6.5227,0;4.0857,5.642,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;6.714,8.4413,0;
Duplicates	CHEMBL5187078_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p0_t0.sdf