CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196541_t0 (2539340)

Formula C₁₈H₁₆FN₃O₅

MW 373.34

InChIKey AZUNXXBOOPZIFS-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 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 0.7222

PSA 113.68

MR 90.7563

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.04318

PM7_Total_Energy_ev -4925.44828

PM7_Electronic_Energy_ev -35658.44682

PM7_Dipole_Debye 4.41954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 361.39

PM7_COSMO_Volue_cubic_ang 399.14

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -5.2825

PM7_Electronigativity_ev 5.2825

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 3.9631879349524217

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

SMILES c1ccc(c(c1)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O)F

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)Nc1ccccc1F)O

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

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

AuxInfo 1/0/N:2,1,4,3,10,15,17,14,6,5,13,11,18,16,9,7,8,12,27,21,19,20,25,22,26,23,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;s15;;s16s17;s7d9;s8s9s15;s5s13;d11;d12;s14s16;s17;s18;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s18;s21;s25;s26;/rC:-3.3558,-.1522,0;-4.0335,-.8876,0;-2.3788,-.3657,0;-3.7312,-1.8462,0;-2.0765,-1.3244,0;-2.7512,-2.0695,0;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;-2.4504,-3.0232,0;-3.5062,.3247,0;-4.5215,-.7787,0;-2.0416,.0034,0;-4.07,-2.2139,0;-.4884,.107,0;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;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5196541_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.sdf

Formula	C₁₈H₁₆FN₃O₅
MW	373.34
InChIKey	AZUNXXBOOPZIFS-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	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	0.7222
PSA	113.68
MR	90.7563
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.04318
PM7_Total_Energy_ev	-4925.44828
PM7_Electronic_Energy_ev	-35658.44682
PM7_Dipole_Debye	4.41954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	361.39
PM7_COSMO_Volue_cubic_ang	399.14
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-5.2825
PM7_Electronigativity_ev	5.2825
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	3.9631879349524217
OPENEYE_Name	(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(2-fluoroanilino)-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1ccc(c(c1)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O)F
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)Nc1ccccc1F)O
InChI	1/C18H16FN3O5/c19-9-3-1-2-4-10(9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-5,13-14,20,23,25H,6-8H2
InChI_3D	1S/C18H16FN3O5/c19-9-3-1-2-4-10(9)20-11-5-12(24)16-17(18(11)26)22-6-14(13(25)7-23)27-8-15(22)21-16/h1-5,13-14,20,23,25H,6-8H2/t13-,14+/m1/s1
AuxInfo	1/0/N:2,1,4,3,10,15,17,14,6,5,13,11,18,16,9,7,8,12,27,21,19,20,25,22,26,23,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;s15;;s16s17;s7d9;s8s9s15;s5s13;d11;d12;s14s16;s17;s18;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s18;s21;s25;s26;/rC:-3.3558,-.1522,0;-4.0335,-.8876,0;-2.3788,-.3657,0;-3.7312,-1.8462,0;-2.0765,-1.3244,0;-2.7512,-2.0695,0;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;-2.4504,-3.0232,0;-3.5062,.3247,0;-4.5215,-.7787,0;-2.0416,.0034,0;-4.07,-2.2139,0;-.4884,.107,0;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;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5196541_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196541_t0.sdf