CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110204_t1 (11019)

Formula C₁₅H₁₁FN₂O₄

MW 302.26

InChIKey VTPBWWJSPDJSQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.7542

PSA 81.76

MR 74.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.10427

PM7_Total_Energy_ev -4006.71955

PM7_Electronic_Energy_ev -25918.40282

PM7_Dipole_Debye 4.90637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 302.04

PM7_COSMO_Volue_cubic_ang 327.13

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.500902991132759

OPENEYE_Name (5~{Z})-3-ethoxy-5-(4-fluorophenyl)imino-2,1-benzoxazole-4,7-dione

SMILES c1cc(ccc1N=C2CC(=O)c3c(c(on3)OCC)C2=O)F

Canonical_SMILES CCOc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/CC2=O

InChI 1/C15H11FN2O4/c1-2-21-15-12-13(18-22-15)11(19)7-10(14(12)20)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3

InChI_3D 1S/C15H11FN2O4/c1-2-21-15-12-13(18-22-15)11(19)7-10(14(12)20)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3/b17-10-

AuxInfo 1/0/N:14,15,3,4,1,2,10,7,6,13,12,5,8,11,9,22,17,16,20,18,21,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8s10;s10s11;;s14;d8;s6w13;d11;s9s16;d12;s9s15;s7;s1;s2;s3;s4;s10;s10;s14;s14;s14;s15;s15;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.9589,-1.6798,0;3.9808,-1.4717,0;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;3.0027,-1.2637,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4922,.918,0;-.1729,1.475,0;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;3.8768,-1.9608,0;4.0848,-.9827,0;

Duplicates CHEMBL110204_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.sdf

Formula	C₁₅H₁₁FN₂O₄
MW	302.26
InChIKey	VTPBWWJSPDJSQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.7542
PSA	81.76
MR	74.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.10427
PM7_Total_Energy_ev	-4006.71955
PM7_Electronic_Energy_ev	-25918.40282
PM7_Dipole_Debye	4.90637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	302.04
PM7_COSMO_Volue_cubic_ang	327.13
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.500902991132759
OPENEYE_Name	(5~{Z})-3-ethoxy-5-(4-fluorophenyl)imino-2,1-benzoxazole-4,7-dione
SMILES	c1cc(ccc1N=C2CC(=O)c3c(c(on3)OCC)C2=O)F
Canonical_SMILES	CCOc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/CC2=O
InChI	1/C15H11FN2O4/c1-2-21-15-12-13(18-22-15)11(19)7-10(14(12)20)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3
InChI_3D	1S/C15H11FN2O4/c1-2-21-15-12-13(18-22-15)11(19)7-10(14(12)20)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3/b17-10-
AuxInfo	1/0/N:14,15,3,4,1,2,10,7,6,13,12,5,8,11,9,22,17,16,20,18,21,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8s10;s10s11;;s14;d8;s6w13;d11;s9s16;d12;s9s15;s7;s1;s2;s3;s4;s10;s10;s14;s14;s14;s15;s15;/rC:-3.246,-.1322,0;-2.3807,1.3716,0;-4.1172,.3691,0;-3.2519,1.8729,0;1.736,-.0012,0;-2.3821,.3716,0;-4.1246,1.3742,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.9589,-1.6798,0;3.9808,-1.4717,0;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;3.0027,-1.2637,0;-4.9914,1.873,0;-3.2445,-.6322,0;-1.9476,1.6216,0;-4.5491,.1172,0;-3.2512,2.3729,0;-.4922,.918,0;-.1729,1.475,0;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;3.8768,-1.9608,0;4.0848,-.9827,0;
Duplicates	CHEMBL110204_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t1.sdf