CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185275_t0 (2527041)

Formula C₂₀H₁₉N₃O₅

MW 381.39

InChIKey VDIICUQQOYZLSG-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 3

Unbranched_Chain 1

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 0.17

logP 1.7364

PSA 102.68

MR 98.5395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.23844

PM7_Total_Energy_ev -4746.00775

PM7_Electronic_Energy_ev -37362.99481

PM7_Dipole_Debye 3.63759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 375.35

PM7_COSMO_Volue_cubic_ang 423.21

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 3.683281227410727

OPENEYE_Name (2~{S},5~{R},6~{R})-13-(3,4-dimethylanilino)-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 c1cc(cc(c1C)C)NC2=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)Nc1ccc(c(c1)C)C

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/h3-6,14,19-21,25H,7-8H2,1-2H3

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/h3-6,14,19-21,25H,7-8H2,1-2H3/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;d10s11;s9;;;s15s16;s16;s4;s5;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;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;-1.7321,3.2604,0;-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;.433,4.0104,0;-6.714,8.1913,0;

Duplicates CHEMBL5185275_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.sdf

Formula	C₂₀H₁₉N₃O₅
MW	381.39
InChIKey	VDIICUQQOYZLSG-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	3
Unbranched_Chain	1
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	0.17
logP	1.7364
PSA	102.68
MR	98.5395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.23844
PM7_Total_Energy_ev	-4746.00775
PM7_Electronic_Energy_ev	-37362.99481
PM7_Dipole_Debye	3.63759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	375.35
PM7_COSMO_Volue_cubic_ang	423.21
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	3.683281227410727
OPENEYE_Name	(2~{S},5~{R},6~{R})-13-(3,4-dimethylanilino)-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	c1cc(cc(c1C)C)NC2=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)Nc1ccc(c(c1)C)C
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/h3-6,14,19-21,25H,7-8H2,1-2H3
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/h3-6,14,19-21,25H,7-8H2,1-2H3/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;d10s11;s9;;;s15s16;s16;s4;s5;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;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;-1.7321,3.2604,0;-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;.433,4.0104,0;-6.714,8.1913,0;
Duplicates	CHEMBL5185275_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185275_t0.sdf