CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195508_t1 (2538235)

Formula C₁₉H₁₉N₃O₆

MW 385.38

InChIKey YXJMPKJHVPBGDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP 0.6855

PSA 123.24

MR 97.6676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.04964

PM7_Total_Energy_ev -4918.24361

PM7_Electronic_Energy_ev -37708.60025

PM7_Dipole_Debye 5.10312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 382.48

PM7_COSMO_Volue_cubic_ang 427.97

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.6003923196678773

OPENEYE_Name (3~{S},7~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(3-methoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione

SMILES c1cc(cc(c1)OC)N=C2CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/c3cccc(c3)OC)/CC(=O)c1n2)O

InChI 1/C19H19N3O6/c1-27-11-4-2-3-10(5-11)20-12-6-13(24)17-18(19(12)26)22-7-15(14(25)8-23)28-9-16(22)21-17/h2-5,14-15,23,25H,6-9H2,1H3

InChI_3D 1S/C19H19N3O6/c1-27-11-4-2-3-10(5-11)20-12-6-13(24)17-18(19(12)26)22-7-15(14(25)8-23)28-9-16(22)21-17/h2-5,14-15,23,25H,6-9H2,1H3/b20-12+/t14-,15+/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,10,15,18,14,5,6,13,11,19,16,9,7,8,12,22,20,21,26,23,27,24,28,25/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;s15;;;s16s18;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s18;s19;s6s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s26;s27;/rC:-3.3575,-.1542,0;-2.3815,-.372,0;-4.0355,-.8964,0;-2.7545,-2.0666,0;-2.0765,-1.3244,0;-3.7374,-1.8563,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-5.3884,-2.3798,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-4.4118,-2.5947,0;-3.5079,.3226,0;-2.0443,-.0028,0;-4.5235,-.7875,0;-2.602,-2.5427,0;-.4428,-.2322,0;-.3052,.396,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-5.281,-1.8914,0;-5.4959,-2.8681,0;-5.8768,-2.2723,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5195508_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.sdf

Formula	C₁₉H₁₉N₃O₆
MW	385.38
InChIKey	YXJMPKJHVPBGDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	0.6855
PSA	123.24
MR	97.6676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.04964
PM7_Total_Energy_ev	-4918.24361
PM7_Electronic_Energy_ev	-37708.60025
PM7_Dipole_Debye	5.10312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	382.48
PM7_COSMO_Volue_cubic_ang	427.97
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.6003923196678773
OPENEYE_Name	(3~{S},7~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(3-methoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(cc(c1)OC)N=C2CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/c3cccc(c3)OC)/CC(=O)c1n2)O
InChI	1/C19H19N3O6/c1-27-11-4-2-3-10(5-11)20-12-6-13(24)17-18(19(12)26)22-7-15(14(25)8-23)28-9-16(22)21-17/h2-5,14-15,23,25H,6-9H2,1H3
InChI_3D	1S/C19H19N3O6/c1-27-11-4-2-3-10(5-11)20-12-6-13(24)17-18(19(12)26)22-7-15(14(25)8-23)28-9-16(22)21-17/h2-5,14-15,23,25H,6-9H2,1H3/b20-12+/t14-,15+/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,10,15,18,14,5,6,13,11,19,16,9,7,8,12,22,20,21,26,23,27,24,28,25/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;s15;;;s16s18;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s18;s19;s6s17;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s26;s27;/rC:-3.3575,-.1542,0;-2.3815,-.372,0;-4.0355,-.8964,0;-2.7545,-2.0666,0;-2.0765,-1.3244,0;-3.7374,-1.8563,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-5.3884,-2.3798,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-4.4118,-2.5947,0;-3.5079,.3226,0;-2.0443,-.0028,0;-4.5235,-.7875,0;-2.602,-2.5427,0;-.4428,-.2322,0;-.3052,.396,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-5.281,-1.8914,0;-5.4959,-2.8681,0;-5.8768,-2.2723,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5195508_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195508_t1.sdf