CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196200 (2538953)

Formula C₂₁H₁₄FN₃O₂

MW 359.36

InChIKey OMZFJQKLRDLACF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.3252

PSA 63.82

MR 101.269

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.52392

PM7_Total_Energy_ev -4381.59294

PM7_Electronic_Energy_ev -32174.69717

PM7_Dipole_Debye 4.84542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 355.05

PM7_COSMO_Volue_cubic_ang 399.05

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.8318882508291363

OPENEYE_Name 3-[(2-fluorophenyl)methyl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzoxazol-2-one

SMILES c1ccc(c(c1)Cn2c3ccc(cc3oc2=O)c4cc5cc[nH]c5nc4)F

Canonical_SMILES Fc1ccccc1Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C21H14FN3O2/c22-17-4-2-1-3-15(17)12-25-18-6-5-13(10-19(18)27-21(25)26)16-9-14-7-8-23-20(14)24-11-16/h1-11H,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H14FN3O2/c22-17-4-2-1-3-15(17)12-25-18-6-5-13(10-19(18)27-21(25)26)16-9-14-7-8-23-20(14)24-11-16/h1-11H,12H2,(H,23,24)

AuxInfo 1/1/N:1,2,4,6,3,5,7,11,8,9,10,21,13,12,15,14,18,16,17,19,20,27,23,22,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;;d7;s7d8;s3d9;s8d10s13;d4;s5;s9d16;d6s15;s12;;s15;s10d19;s11s19;s16s20s21;d20;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:4.6046,-3.3719,0;3.9398,-4.1189,0;;4.2956,-2.4208,0;.868,-.4978,0;2.9559,-3.9128,0;-3.5613,1.1921,0;-1.7355,.9953,0;.868,1.5138,0;-.8675,2.509,0;-4.1533,2.0067,0;-2.6035,1.5032,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;2.6369,-2.9596,0;-2.6035,2.5103,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.7356,3.0069,0;-3.5614,2.8215,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;1.6582,-2.7545,0;5.094,-3.4744,0;4.0964,-4.5938,0;-.4327,-.2506,0;4.6296,-2.0487,0;.8677,-.9978,0;2.6236,-4.2863,0;-3.7158,.7166,0;-1.7355,.4953,0;.868,2.0138,0;-.4349,2.7597,0;-4.6533,2.0066,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7159,3.2971,0;

Duplicates CHEMBL5196200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.sdf

Formula	C₂₁H₁₄FN₃O₂
MW	359.36
InChIKey	OMZFJQKLRDLACF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.3252
PSA	63.82
MR	101.269
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.52392
PM7_Total_Energy_ev	-4381.59294
PM7_Electronic_Energy_ev	-32174.69717
PM7_Dipole_Debye	4.84542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	355.05
PM7_COSMO_Volue_cubic_ang	399.05
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.8318882508291363
OPENEYE_Name	3-[(2-fluorophenyl)methyl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzoxazol-2-one
SMILES	c1ccc(c(c1)Cn2c3ccc(cc3oc2=O)c4cc5cc[nH]c5nc4)F
Canonical_SMILES	Fc1ccccc1Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C21H14FN3O2/c22-17-4-2-1-3-15(17)12-25-18-6-5-13(10-19(18)27-21(25)26)16-9-14-7-8-23-20(14)24-11-16/h1-11H,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H14FN3O2/c22-17-4-2-1-3-15(17)12-25-18-6-5-13(10-19(18)27-21(25)26)16-9-14-7-8-23-20(14)24-11-16/h1-11H,12H2,(H,23,24)
AuxInfo	1/1/N:1,2,4,6,3,5,7,11,8,9,10,21,13,12,15,14,18,16,17,19,20,27,23,22,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;;d7;s7d8;s3d9;s8d10s13;d4;s5;s9d16;d6s15;s12;;s15;s10d19;s11s19;s16s20s21;d20;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:4.6046,-3.3719,0;3.9398,-4.1189,0;;4.2956,-2.4208,0;.868,-.4978,0;2.9559,-3.9128,0;-3.5613,1.1921,0;-1.7355,.9953,0;.868,1.5138,0;-.8675,2.509,0;-4.1533,2.0067,0;-2.6035,1.5032,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;2.6369,-2.9596,0;-2.6035,2.5103,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.7356,3.0069,0;-3.5614,2.8215,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;1.6582,-2.7545,0;5.094,-3.4744,0;4.0964,-4.5938,0;-.4327,-.2506,0;4.6296,-2.0487,0;.8677,-.9978,0;2.6236,-4.2863,0;-3.7158,.7166,0;-1.7355,.4953,0;.868,2.0138,0;-.4349,2.7597,0;-4.6533,2.0066,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7159,3.2971,0;
Duplicates	CHEMBL5196200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196200.sdf