CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193011_t1 (2535465)

Formula C₁₈H₁₆FN₃O₅

MW 373.34

InChIKey JIECEZQPUBIKCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP 0.816

PSA 114.01

MR 91.1336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.93409

PM7_Total_Energy_ev -4925.49414

PM7_Electronic_Energy_ev -35619.78718

PM7_Dipole_Debye 4.83447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 361.24

PM7_COSMO_Volue_cubic_ang 404.94

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 3.847064555420219

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

SMILES c1cc(cc(c1)F)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)F)/CC(=O)c1n2)O

InChI 1/C18H16FN3O5/c19-9-2-1-3-10(4-9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-4,13-14,23,25H,5-8H2

InChI_3D 1S/C18H16FN3O5/c19-9-2-1-3-10(4-9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-4,13-14,23,25H,5-8H2/b20-11+/t13-,14+/m1/s1

AuxInfo 1/0/N:1,3,2,4,10,15,17,14,6,5,13,11,18,16,9,7,8,12,27,21,19,20,25,22,26,23,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;s15;;s16s17;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s17;s18;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s18;s25;s26;/rC:-3.7289,-1.8535,0;-2.751,-2.0627,0;-4.0354,-.8962,0;-2.3831,-.3671,0;-2.0765,-1.3244,0;-3.3641,-.1481,0;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;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;-3.669,.8043,0;-4.0645,-2.2241,0;-2.5985,-2.5389,0;-4.5244,-.7916,0;-2.0458,.0021,0;-.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;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5193011_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.sdf

Formula	C₁₈H₁₆FN₃O₅
MW	373.34
InChIKey	JIECEZQPUBIKCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	0.816
PSA	114.01
MR	91.1336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.93409
PM7_Total_Energy_ev	-4925.49414
PM7_Electronic_Energy_ev	-35619.78718
PM7_Dipole_Debye	4.83447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	361.24
PM7_COSMO_Volue_cubic_ang	404.94
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	3.847064555420219
OPENEYE_Name	(3~{S},7~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(3-fluorophenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(cc(c1)F)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)F)/CC(=O)c1n2)O
InChI	1/C18H16FN3O5/c19-9-2-1-3-10(4-9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-4,13-14,23,25H,5-8H2
InChI_3D	1S/C18H16FN3O5/c19-9-2-1-3-10(4-9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-4,13-14,23,25H,5-8H2/b20-11+/t13-,14+/m1/s1
AuxInfo	1/0/N:1,3,2,4,10,15,17,14,6,5,13,11,18,16,9,7,8,12,27,21,19,20,25,22,26,23,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;s15;;s16s17;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s17;s18;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s18;s25;s26;/rC:-3.7289,-1.8535,0;-2.751,-2.0627,0;-4.0354,-.8962,0;-2.3831,-.3671,0;-2.0765,-1.3244,0;-3.3641,-.1481,0;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;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;-3.669,.8043,0;-4.0645,-2.2241,0;-2.5985,-2.5389,0;-4.5244,-.7916,0;-2.0458,.0021,0;-.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;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5193011_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193011_t1.sdf