CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192648_t0 (2535058)

Formula C₁₈H₁₆FN₃O₅

MW 373.34

InChIKey NDUGSJPRCGVBFP-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 -139.58832

PM7_Total_Energy_ev -4925.5162

PM7_Electronic_Energy_ev -35470.90705

PM7_Dipole_Debye 3.67232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.705

PM7_COSMO_Area_square_ang 361.13

PM7_COSMO_Volue_cubic_ang 398.73

PM7_Electron_Affinity_ev 1.705

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.8961816748423264

OPENEYE_Name (3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(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(nc4n3CC(OC4)C(CO)O)C2=O)F

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

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

AuxInfo 1/0/N:2,1,4,3,10,15,17,14,6,5,13,12,18,16,9,7,8,11,27,21,19,20,25,23,26,22,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;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:-2.5219,-2.7754,0;-3.5,-2.5672,0;-1.8482,-2.0364,0;-3.8076,-1.6102,0;-2.1558,-1.0794,0;-3.137,-.8615,0;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;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;-3.443,.0906,0;-2.3689,-3.2515,0;-3.8352,-2.9382,0;-1.3596,-2.1426,0;-4.2966,-1.5062,0;-.0302,-1.3284,0;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,-.8984,0;6.4276,-.7506,0;-1.1284,.6904,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5192648_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.sdf

Formula	C₁₈H₁₆FN₃O₅
MW	373.34
InChIKey	NDUGSJPRCGVBFP-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	-139.58832
PM7_Total_Energy_ev	-4925.5162
PM7_Electronic_Energy_ev	-35470.90705
PM7_Dipole_Debye	3.67232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.705
PM7_COSMO_Area_square_ang	361.13
PM7_COSMO_Volue_cubic_ang	398.73
PM7_Electron_Affinity_ev	1.705
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.8961816748423264
OPENEYE_Name	(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(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(nc4n3CC(OC4)C(CO)O)C2=O)F
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C=C(C(=O)c1n2)Nc1ccccc1F)O
InChI	1/C18H16FN3O5/c19-9-3-1-2-4-10(9)20-11-5-12(24)17-16(18(11)26)21-15-8-27-14(6-22(15)17)13(25)7-23/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)17-16(18(11)26)21-15-8-27-14(6-22(15)17)13(25)7-23/h1-5,13-14,20,23,25H,6-8H2/t13-,14+/m1/s1
AuxInfo	1/0/N:2,1,4,3,10,15,17,14,6,5,13,12,18,16,9,7,8,11,27,21,19,20,25,23,26,22,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;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:-2.5219,-2.7754,0;-3.5,-2.5672,0;-1.8482,-2.0364,0;-3.8076,-1.6102,0;-2.1558,-1.0794,0;-3.137,-.8615,0;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;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;-3.443,.0906,0;-2.3689,-3.2515,0;-3.8352,-2.9382,0;-1.3596,-2.1426,0;-4.2966,-1.5062,0;-.0302,-1.3284,0;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,-.8984,0;6.4276,-.7506,0;-1.1284,.6904,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5192648_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192648_t0.sdf