CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196629 (2539442)

Formula C₁₉H₁₂F₂N₂O₂

MW 338.32

InChIKey SZRVXIVKDKMTQJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.5863

PSA 69.14

MR 90.9277

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.22247

PM7_Total_Energy_ev -4388.74639

PM7_Electronic_Energy_ev -29097.32699

PM7_Dipole_Debye 4.3572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 335.94

PM7_COSMO_Volue_cubic_ang 368.4

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 3.06285582278481

OPENEYE_Name 4-[3-(3,4-difluorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol

SMILES c1cc(c(cc1c2cc3c(c[nH]c3nc2)c4ccc(c(c4)F)F)O)O

Canonical_SMILES Oc1ccc(cc1O)c1cnc2c(c1)c(c[nH]2)c1ccc(c(c1)F)F

InChI 1/C19H12F2N2O2/c20-15-3-1-11(6-16(15)21)14-9-23-19-13(14)5-12(8-22-19)10-2-4-17(24)18(25)7-10/h1-9,24-25H,(H,22,23)/f/h23H

InChI_3D 1S/C19H12F2N2O2/c20-15-3-1-11(6-16(15)21)14-9-23-19-13(14)5-12(8-22-19)10-2-4-17(24)18(25)7-10/h1-9,24-25H,(H,22,23)

AuxInfo 1/1/N:2,1,4,3,5,7,6,8,9,11,12,13,10,14,17,18,15,16,19,24,25,20,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5;s1d6;s2d7;s5d8s11;d9s10s12;s3;s6d15;s4;s7d17;s10;s8d19;s9s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;/rC:-1.7328,1.002,0;2.3348,3.012,0;-2.6025,1.4957,0;2.6397,3.9644,0;.868,1.5137,0;-.8719,2.5085,0;3.9858,2.4782,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;3.0029,2.2678,0;0,1.0058,0;2.6938,1.3168,0;-2.6068,2.5009,0;-1.7416,3.0124,0;3.6227,4.1748,0;4.3007,3.4328,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;-3.4765,2.9946,0;-1.7459,4.0124,0;3.9275,5.1272,0;5.2785,3.6421,0;-1.7306,.502,0;1.8459,2.9074,0;-3.034,1.2432,0;2.3041,4.335,0;.868,2.0137,0;-.4392,2.7591,0;4.3198,2.1061,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-3.9077,2.7414,0;-2.18,4.2605,0;

Duplicates CHEMBL5196629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.sdf

Formula	C₁₉H₁₂F₂N₂O₂
MW	338.32
InChIKey	SZRVXIVKDKMTQJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.5863
PSA	69.14
MR	90.9277
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.22247
PM7_Total_Energy_ev	-4388.74639
PM7_Electronic_Energy_ev	-29097.32699
PM7_Dipole_Debye	4.3572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	335.94
PM7_COSMO_Volue_cubic_ang	368.4
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	3.06285582278481
OPENEYE_Name	4-[3-(3,4-difluorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]benzene-1,2-diol
SMILES	c1cc(c(cc1c2cc3c(c[nH]c3nc2)c4ccc(c(c4)F)F)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1cnc2c(c1)c(c[nH]2)c1ccc(c(c1)F)F
InChI	1/C19H12F2N2O2/c20-15-3-1-11(6-16(15)21)14-9-23-19-13(14)5-12(8-22-19)10-2-4-17(24)18(25)7-10/h1-9,24-25H,(H,22,23)/f/h23H
InChI_3D	1S/C19H12F2N2O2/c20-15-3-1-11(6-16(15)21)14-9-23-19-13(14)5-12(8-22-19)10-2-4-17(24)18(25)7-10/h1-9,24-25H,(H,22,23)
AuxInfo	1/1/N:2,1,4,3,5,7,6,8,9,11,12,13,10,14,17,18,15,16,19,24,25,20,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5;s1d6;s2d7;s5d8s11;d9s10s12;s3;s6d15;s4;s7d17;s10;s8d19;s9s19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s23;/rC:-1.7328,1.002,0;2.3348,3.012,0;-2.6025,1.4957,0;2.6397,3.9644,0;.868,1.5137,0;-.8719,2.5085,0;3.9858,2.4782,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;3.0029,2.2678,0;0,1.0058,0;2.6938,1.3168,0;-2.6068,2.5009,0;-1.7416,3.0124,0;3.6227,4.1748,0;4.3007,3.4328,0;1.736,-.0013,0;.868,-.4979,0;2.6938,-.3126,0;-3.4765,2.9946,0;-1.7459,4.0124,0;3.9275,5.1272,0;5.2785,3.6421,0;-1.7306,.502,0;1.8459,2.9074,0;-3.034,1.2432,0;2.3041,4.335,0;.868,2.0137,0;-.4392,2.7591,0;4.3198,2.1061,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-3.9077,2.7414,0;-2.18,4.2605,0;
Duplicates	CHEMBL5196629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196629.sdf