CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187918_t1 (2529860)

Formula C₁₉H₁₇N₃O₅

MW 367.36

InChIKey IHKMRMLDRPEEPE-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 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.5218

PSA 103.01

MR 93.9508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.14122

PM7_Total_Energy_ev -4595.95971

PM7_Electronic_Energy_ev -35501.98183

PM7_Dipole_Debye 5.27531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 355.73

PM7_COSMO_Volue_cubic_ang 400.44

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.60242655003859

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

SMILES c1cc(ccc1C)N=C2CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C/C(=Nc3ccc(cc3)C)/C(=O)c2n1

InChI 1/C19H17N3O5/c1-9-2-4-10(5-3-9)20-11-6-12(23)16-15(17(11)25)21-14-8-26-18-13(24)7-27-19(18)22(14)16/h2-5,13,18-19,24H,6-8H2,1H3

InChI_3D 1S/C19H17N3O5/c1-9-2-4-10(5-3-9)20-11-6-12(23)16-15(17(11)25)21-14-8-26-18-13(24)7-27-19(18)22(14)16/h2-5,13,18-19,24H,6-8H2,1H3/b20-11+/t13-,18-,19+/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,10,15,14,5,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;s5;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.7604,0;-2.5981,5.2604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,4.2604,0;-.866,4.2604,0;-3.5223,7.6521,0;-5.8746,5.325,0;-4.9235,6.634,0;-5.8746,6.325,0;-4.3357,5.825,0;0,-1,0;-1.94,6.7385,0;-3.3412,5.9295,0;0,3.7604,0;0,5.7604,0;-3.4641,3.7604,0;-4.5168,7.5476,0;-4.9235,5.016,0;-6.2384,8.0368,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0534,3.3774,0;-1.4107,3.3774,0;-3.0729,7.8713,0;-3.6601,8.1327,0;-6.3718,5.3773,0;-5.9785,4.8359,0;-5.2581,7.0056,0;-6.3718,6.2727,0;-4.0857,5.392,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-6.714,8.1913,0;

Duplicates CHEMBL5187918_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.sdf

Formula	C₁₉H₁₇N₃O₅
MW	367.36
InChIKey	IHKMRMLDRPEEPE-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	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.5218
PSA	103.01
MR	93.9508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.14122
PM7_Total_Energy_ev	-4595.95971
PM7_Electronic_Energy_ev	-35501.98183
PM7_Dipole_Debye	5.27531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	355.73
PM7_COSMO_Volue_cubic_ang	400.44
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.60242655003859
OPENEYE_Name	(2~{S},5~{R},6~{R},13~{E})-5-hydroxy-13-(p-tolylimino)-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c1cc(ccc1C)N=C2CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C/C(=Nc3ccc(cc3)C)/C(=O)c2n1
InChI	1/C19H17N3O5/c1-9-2-4-10(5-3-9)20-11-6-12(23)16-15(17(11)25)21-14-8-26-18-13(24)7-27-19(18)22(14)16/h2-5,13,18-19,24H,6-8H2,1H3
InChI_3D	1S/C19H17N3O5/c1-9-2-4-10(5-3-9)20-11-6-12(23)16-15(17(11)25)21-14-8-26-18-13(24)7-27-19(18)22(14)16/h2-5,13,18-19,24H,6-8H2,1H3/b20-11+/t13-,18-,19+/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,10,15,14,5,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;s5;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.7604,0;-2.5981,5.2604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-.866,5.2604,0;-2.5981,4.2604,0;-.866,4.2604,0;-3.5223,7.6521,0;-5.8746,5.325,0;-4.9235,6.634,0;-5.8746,6.325,0;-4.3357,5.825,0;0,-1,0;-1.94,6.7385,0;-3.3412,5.9295,0;0,3.7604,0;0,5.7604,0;-3.4641,3.7604,0;-4.5168,7.5476,0;-4.9235,5.016,0;-6.2384,8.0368,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0534,3.3774,0;-1.4107,3.3774,0;-3.0729,7.8713,0;-3.6601,8.1327,0;-6.3718,5.3773,0;-5.9785,4.8359,0;-5.2581,7.0056,0;-6.3718,6.2727,0;-4.0857,5.392,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-6.714,8.1913,0;
Duplicates	CHEMBL5187918_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187918_t1.sdf