CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186311_t1 (2528159)

Formula C₁₉H₁₉N₃O₆

MW 385.38

InChIKey WVXKTEOGAGDDBA-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 -129.65057

PM7_Total_Energy_ev -4918.11277

PM7_Electronic_Energy_ev -38253.80644

PM7_Dipole_Debye 4.61766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 375.18

PM7_COSMO_Volue_cubic_ang 428.18

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.4942988911290325

OPENEYE_Name (3~{S},8~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(2-methoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione

SMILES c1ccc(c(c1)N=C2CC(=O)c3c(nc4n3CC(OC4)C(CO)O)C2=O)OC

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C/C(=Nc3ccccc3OC)/C(=O)c1n2)O

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

InChI_3D 1S/C19H19N3O6/c1-27-14-5-3-2-4-10(14)20-11-6-12(24)18-17(19(11)26)21-16-9-28-15(7-22(16)18)13(25)8-23/h2-5,13,15,23,25H,6-9H2,1H3/b20-11+/t13-,15+/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,10,15,18,14,5,13,12,19,6,16,9,7,8,11,22,20,21,26,24,27,23,28,25/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;s10s11;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:-2.0166,-2.2212,0;-2.9947,-2.013,0;-1.343,-1.4821,0;-3.3023,-1.056,0;-1.6505,-.5251,0;-2.6318,-.3072,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-3.9152,.8559,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.9769,.2139,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-2.9378,.6448,0;-1.8636,-2.6972,0;-3.33,-2.384,0;-.8544,-1.5883,0;-3.7914,-.9519,0;.286,-1.4583,0;-.189,-1.0256,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-4.0208,.3671,0;-4.404,.9614,0;-3.8097,1.3446,0;7.2687,-1.8875,0;7.4166,-.8984,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5186311_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.sdf

Formula	C₁₉H₁₉N₃O₆
MW	385.38
InChIKey	WVXKTEOGAGDDBA-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	-129.65057
PM7_Total_Energy_ev	-4918.11277
PM7_Electronic_Energy_ev	-38253.80644
PM7_Dipole_Debye	4.61766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	375.18
PM7_COSMO_Volue_cubic_ang	428.18
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.4942988911290325
OPENEYE_Name	(3~{S},8~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(2-methoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1ccc(c(c1)N=C2CC(=O)c3c(nc4n3CC(OC4)C(CO)O)C2=O)OC
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C/C(=Nc3ccccc3OC)/C(=O)c1n2)O
InChI	1/C19H19N3O6/c1-27-14-5-3-2-4-10(14)20-11-6-12(24)18-17(19(11)26)21-16-9-28-15(7-22(16)18)13(25)8-23/h2-5,13,15,23,25H,6-9H2,1H3
InChI_3D	1S/C19H19N3O6/c1-27-14-5-3-2-4-10(14)20-11-6-12(24)18-17(19(11)26)21-16-9-28-15(7-22(16)18)13(25)8-23/h2-5,13,15,23,25H,6-9H2,1H3/b20-11+/t13-,15+/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,10,15,18,14,5,13,12,19,6,16,9,7,8,11,22,20,21,26,24,27,23,28,25/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;s10s11;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:-2.0166,-2.2212,0;-2.9947,-2.013,0;-1.343,-1.4821,0;-3.3023,-1.056,0;-1.6505,-.5251,0;-2.6318,-.3072,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-3.9152,.8559,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.9769,.2139,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-2.9378,.6448,0;-1.8636,-2.6972,0;-3.33,-2.384,0;-.8544,-1.5883,0;-3.7914,-.9519,0;.286,-1.4583,0;-.189,-1.0256,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-4.0208,.3671,0;-4.404,.9614,0;-3.8097,1.3446,0;7.2687,-1.8875,0;7.4166,-.8984,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5186311_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186311_t1.sdf