CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110204_t0 (11018)

Formula C₁₅H₁₁FN₂O₄

MW 302.26

InChIKey OZVZCYBEHCEOHG-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.0803

PSA 84.92

MR 76.2333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.12163

PM7_Total_Energy_ev -4006.42596

PM7_Electronic_Energy_ev -25678.47055

PM7_Dipole_Debye 4.03561

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 303.66

PM7_COSMO_Volue_cubic_ang 326.64

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.6858010055570256

OPENEYE_Name (5~{Z})-3-ethoxy-5-(4-fluorophenyl)imino-7-hydroxy-2,1-benzoxazol-4-one

SMILES c1cc(ccc1N=C2C=C(c3c(c(on3)OCC)C2=O)O)F

Canonical_SMILES CCOc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O

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/h3-7,19H,2H2,1H3

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/h3-7,19H,2H2,1H3/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;s8d10;s10s11;;s14;d8;s6w13;d11;s9s16;s12;s9s15;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s20;/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;-.4337,1.2545,0;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;3.8768,-1.9608,0;4.0848,-.9827,0;.435,2.7638,0;

Duplicates CHEMBL110204_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.sdf

Formula	C₁₅H₁₁FN₂O₄
MW	302.26
InChIKey	OZVZCYBEHCEOHG-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.0803
PSA	84.92
MR	76.2333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.12163
PM7_Total_Energy_ev	-4006.42596
PM7_Electronic_Energy_ev	-25678.47055
PM7_Dipole_Debye	4.03561
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	303.66
PM7_COSMO_Volue_cubic_ang	326.64
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.6858010055570256
OPENEYE_Name	(5~{Z})-3-ethoxy-5-(4-fluorophenyl)imino-7-hydroxy-2,1-benzoxazol-4-one
SMILES	c1cc(ccc1N=C2C=C(c3c(c(on3)OCC)C2=O)O)F
Canonical_SMILES	CCOc1onc2c1C(=O)/C(=Nc1ccc(cc1)F)/C=C2O
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/h3-7,19H,2H2,1H3
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/h3-7,19H,2H2,1H3/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;s8d10;s10s11;;s14;d8;s6w13;d11;s9s16;s12;s9s15;s7;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s20;/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;-.4337,1.2545,0;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;3.8768,-1.9608,0;4.0848,-.9827,0;.435,2.7638,0;
Duplicates	CHEMBL110204_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110204_t0.sdf