CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194501 (2537114)

Formula C₂₂H₁₅F₂N₃O₃

MW 407.38

InChIKey RPORMEWLUPMZMK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.7875

PSA 73.05

MR 107.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.41899

PM7_Total_Energy_ev -5278.9295

PM7_Electronic_Energy_ev -39494.37849

PM7_Dipole_Debye 3.30026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 388.14

PM7_COSMO_Volue_cubic_ang 448.49

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.9749418404907977

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

SMILES c1cc(cc(c1)OC(F)F)Cn2c3ccc(cc3oc2=O)c4cc5cc[nH]c5nc4

Canonical_SMILES FC(Oc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)F

InChI 1/C22H15F2N3O3/c23-21(24)29-17-3-1-2-13(8-17)12-27-18-5-4-14(10-19(18)30-22(27)28)16-9-15-6-7-25-20(15)26-11-16/h1-11,21H,12H2,(H,25,26)/f/h25H

InChI_3D 1S/C22H15F2N3O3/c23-21(24)29-17-3-1-2-13(8-17)12-27-18-5-4-14(10-19(18)30-22(27)28)16-9-15-6-7-25-20(15)26-11-16/h1-11,21H,12H2,(H,25,26)

AuxInfo 1/1/N:1,3,5,2,4,6,11,9,7,8,10,21,15,13,12,14,18,16,17,19,22,20,29,30,24,23,25,26,28,27/E:(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3d9;s4;s8d16;d5s9;s12;;s15;;s10d19;s11s19;s16s20s21;d20;s17s20;s18s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-3.5613,1.1921,0;-1.7355,.9953,0;.868,1.5138,0;2.6402,-2.9626,0;-.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;2.9465,-3.9199,0;-2.6035,2.5103,0;3.2858,.5023,0;3.0028,-1.2636,0;2.5887,-5.6146,0;-1.7356,3.0069,0;-3.5614,2.8215,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;1.6381,-5.925,0;2.8991,-6.5653,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-3.7158,.7166,0;-1.7355,.4953,0;.868,2.0138,0;2.1513,-2.8579,0;-.4349,2.7597,0;-4.6533,2.0066,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.0641,-5.4595,0;-3.7159,3.2971,0;

Duplicates CHEMBL5194501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.sdf

Formula	C₂₂H₁₅F₂N₃O₃
MW	407.38
InChIKey	RPORMEWLUPMZMK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.7875
PSA	73.05
MR	107.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.41899
PM7_Total_Energy_ev	-5278.9295
PM7_Electronic_Energy_ev	-39494.37849
PM7_Dipole_Debye	3.30026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	388.14
PM7_COSMO_Volue_cubic_ang	448.49
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.9749418404907977
OPENEYE_Name	3-[[3-(difluoromethoxy)phenyl]methyl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC(F)F)Cn2c3ccc(cc3oc2=O)c4cc5cc[nH]c5nc4
Canonical_SMILES	FC(Oc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)F
InChI	1/C22H15F2N3O3/c23-21(24)29-17-3-1-2-13(8-17)12-27-18-5-4-14(10-19(18)30-22(27)28)16-9-15-6-7-25-20(15)26-11-16/h1-11,21H,12H2,(H,25,26)/f/h25H
InChI_3D	1S/C22H15F2N3O3/c23-21(24)29-17-3-1-2-13(8-17)12-27-18-5-4-14(10-19(18)30-22(27)28)16-9-15-6-7-25-20(15)26-11-16/h1-11,21H,12H2,(H,25,26)
AuxInfo	1/1/N:1,3,5,2,4,6,11,9,7,8,10,21,15,13,12,14,18,16,17,19,22,20,29,30,24,23,25,26,28,27/E:(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3d9;s4;s8d16;d5s9;s12;;s15;;s10d19;s11s19;s16s20s21;d20;s17s20;s18s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-3.5613,1.1921,0;-1.7355,.9953,0;.868,1.5138,0;2.6402,-2.9626,0;-.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;2.9465,-3.9199,0;-2.6035,2.5103,0;3.2858,.5023,0;3.0028,-1.2636,0;2.5887,-5.6146,0;-1.7356,3.0069,0;-3.5614,2.8215,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;1.6381,-5.925,0;2.8991,-6.5653,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-3.7158,.7166,0;-1.7355,.4953,0;.868,2.0138,0;2.1513,-2.8579,0;-.4349,2.7597,0;-4.6533,2.0066,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.0641,-5.4595,0;-3.7159,3.2971,0;
Duplicates	CHEMBL5194501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194501.sdf