CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188188 (2530141)

Formula C₂₀H₁₃FN₄O₂

MW 360.35

InChIKey PYTMDIIWQQSKLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

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 3.56

logP 3.4916

PSA 65.33

MR 98.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.71748

PM7_Total_Energy_ev -4430.52611

PM7_Electronic_Energy_ev -31916.28174

PM7_Dipole_Debye 6.27313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 355.72

PM7_COSMO_Volue_cubic_ang 399.01

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.412930511763279

OPENEYE_Name 3-[(4-fluorophenyl)methyl]-6-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1c3ccc4nncn4c3)oc(=O)n2Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2n(c1)cnn2

InChI 1/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-25-17-7-3-14(9-18(17)27-20(25)26)15-4-8-19-23-22-12-24(19)11-15/h1-9,11-12H,10H2

InChI_3D 1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-25-17-7-3-14(9-18(17)27-20(25)26)15-4-8-19-23-22-12-24(19)11-15/h1-9,11-12H,10H2

AuxInfo 1/0/N:2,3,1,16,5,6,4,15,7,20,17,8,10,9,18,13,11,12,14,19,27,21,22,23,24,25,26/E:(1,2)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;;s14;d15;;s9s16d17;;s10;d8;d14s21;s8s14s17;s11s19s20;d19;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s20;s20;/rC:;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;.868,1.5138,0;-3.5613,1.1921,0;0,1.0058,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-2.6035,2.5103,0;-1.7356,3.0069,0;-.8675,2.509,0;-1.7355,.9953,0;-.8675,1.5032,0;3.2858,.5023,0;3.0028,-1.2636,0;-4.1533,2.0067,0;-3.5614,2.8215,0;-2.6035,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;4.2419,-5.0777,0;-.4327,-.2506,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;.868,2.0138,0;-3.7158,.7166,0;-1.7353,3.5069,0;-.4349,2.7597,0;-1.7355,.4953,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates CHEMBL5188188

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.sdf

Formula	C₂₀H₁₃FN₄O₂
MW	360.35
InChIKey	PYTMDIIWQQSKLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
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	3.56
logP	3.4916
PSA	65.33
MR	98.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.71748
PM7_Total_Energy_ev	-4430.52611
PM7_Electronic_Energy_ev	-31916.28174
PM7_Dipole_Debye	6.27313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	355.72
PM7_COSMO_Volue_cubic_ang	399.01
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.412930511763279
OPENEYE_Name	3-[(4-fluorophenyl)methyl]-6-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1c3ccc4nncn4c3)oc(=O)n2Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2n(c1)cnn2
InChI	1/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-25-17-7-3-14(9-18(17)27-20(25)26)15-4-8-19-23-22-12-24(19)11-15/h1-9,11-12H,10H2
InChI_3D	1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-25-17-7-3-14(9-18(17)27-20(25)26)15-4-8-19-23-22-12-24(19)11-15/h1-9,11-12H,10H2
AuxInfo	1/0/N:2,3,1,16,5,6,4,15,7,20,17,8,10,9,18,13,11,12,14,19,27,21,22,23,24,25,26/E:(1,2)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;;s14;d15;;s9s16d17;;s10;d8;d14s21;s8s14s17;s11s19s20;d19;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s20;s20;/rC:;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;.868,1.5138,0;-3.5613,1.1921,0;0,1.0058,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-2.6035,2.5103,0;-1.7356,3.0069,0;-.8675,2.509,0;-1.7355,.9953,0;-.8675,1.5032,0;3.2858,.5023,0;3.0028,-1.2636,0;-4.1533,2.0067,0;-3.5614,2.8215,0;-2.6035,1.5032,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;4.2419,-5.0777,0;-.4327,-.2506,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;.868,2.0138,0;-3.7158,.7166,0;-1.7353,3.5069,0;-.4349,2.7597,0;-1.7355,.4953,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	CHEMBL5188188
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188188.sdf