CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185275_t1 (2527042)

Formula C₂₀H₁₉N₃O₅

MW 381.39

InChIKey FLWREIILCXCFCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

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 0.13

logP 1.8302

PSA 103.01

MR 98.9168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.12314

PM7_Total_Energy_ev -4746.07502

PM7_Electronic_Energy_ev -37707.8105

PM7_Dipole_Debye 5.34982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 372.23

PM7_COSMO_Volue_cubic_ang 423.58

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.5519408476339054

OPENEYE_Name (2~{S},5~{R},6~{R},13~{E})-13-(3,4-dimethylphenyl)imino-5-hydroxy-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(cc(c1C)C)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(c(c3)C)C)/C(=O)c2n1

InChI 1/C20H19N3O5/c1-9-3-4-11(5-10(9)2)21-12-6-13(24)17-16(18(12)26)22-15-8-27-19-14(25)7-28-20(19)23(15)17/h3-5,14,19-20,25H,6-8H2,1-2H3

InChI_3D 1S/C20H19N3O5/c1-9-3-4-11(5-10(9)2)21-12-6-13(24)17-16(18(12)26)22-15-8-27-19-14(25)7-28-20(19)23(15)17/h3-5,14,19-20,25H,6-8H2,1-2H3/b21-12+/t14-,19-,20+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,10,15,14,4,5,6,13,12,17,9,7,8,11,16,18,23,21,22,25,28,24,26,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;s4;s5;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s28;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;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;1.7328,-.0038,0;-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;-1.3012,1.7514,0;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;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-6.714,8.1913,0;

Duplicates CHEMBL5185275_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.sdf

Formula	C₂₀H₁₉N₃O₅
MW	381.39
InChIKey	FLWREIILCXCFCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
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	0.13
logP	1.8302
PSA	103.01
MR	98.9168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.12314
PM7_Total_Energy_ev	-4746.07502
PM7_Electronic_Energy_ev	-37707.8105
PM7_Dipole_Debye	5.34982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	372.23
PM7_COSMO_Volue_cubic_ang	423.58
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.5519408476339054
OPENEYE_Name	(2~{S},5~{R},6~{R},13~{E})-13-(3,4-dimethylphenyl)imino-5-hydroxy-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(cc(c1C)C)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(c(c3)C)C)/C(=O)c2n1
InChI	1/C20H19N3O5/c1-9-3-4-11(5-10(9)2)21-12-6-13(24)17-16(18(12)26)22-15-8-27-19-14(25)7-28-20(19)23(15)17/h3-5,14,19-20,25H,6-8H2,1-2H3
InChI_3D	1S/C20H19N3O5/c1-9-3-4-11(5-10(9)2)21-12-6-13(24)17-16(18(12)26)22-15-8-27-19-14(25)7-28-20(19)23(15)17/h3-5,14,19-20,25H,6-8H2,1-2H3/b21-12+/t14-,19-,20+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,10,15,14,4,5,6,13,12,17,9,7,8,11,16,18,23,21,22,25,28,24,26,27/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;s4;s5;s7d9;s8s9s18;s6w13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s28;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;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;1.7328,-.0038,0;-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;-1.3012,1.7514,0;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;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-6.714,8.1913,0;
Duplicates	CHEMBL5185275_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t1.sdf