CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109196_s0_p0_t0 (9858)

Formula C₁₇H₁₅BrFN₃O₂

MW 392.23

InChIKey IBRBJBIYJLQCID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.0613

PSA 73.72

MR 102.062

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.52084

PM7_Total_Energy_ev -4126.30708

PM7_Electronic_Energy_ev -30831.66488

PM7_Dipole_Debye 6.36813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 328.15

PM7_COSMO_Volue_cubic_ang 382.29

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.4778132334581775

OPENEYE_Name (5~{S})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-2,3,5,7,8,9-hexahydro-1~{H}-pyrido[3,4-b][1,7]naphthyridin-6-one

SMILES c1cc(c(cc1C2C3=C(CNCC3=O)N=C4C2=C(CNC4)O)Br)F

Canonical_SMILES OC1=C2C(=NC3=C([C@H]2c2ccc(c(c2)Br)F)C(=O)CNC3)CNC1

InChI 1/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2

InChI_3D 1S/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,15,13,14,16,4,6,5,11,9,10,12,17,8,7,24,23,20,19,18,22,21/rA:39cCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;s14s15;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s22;/rC:.4868,1.667,0;-.1623,2.4278,0;1.81,2.7894,0;1.4712,1.843,0;.1766,3.3742,0;1.1644,3.5598,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;4.3415,.5093,0;3.4738,-1.0059,0;.8679,.5078,0;.8679,-1.5034,0;5.2154,.0028,0;4.3422,-1.5069,0;;2.6012,.5067,0;2.6038,-1.5045,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,1.5078,0;4.3398,1.5093,0;-.4725,4.1349,0;1.5015,4.5012,0;.3183,1.1963,0;-.6541,2.3377,0;2.3022,2.8773,0;1.1888,-1.8869,0;.5468,-1.8867,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.4922,-.0878,0;-.1728,.4692,0;2.922,.8902,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9063,1.7585,0;

Duplicates CHEMBL109196_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.sdf

Formula	C₁₇H₁₅BrFN₃O₂
MW	392.23
InChIKey	IBRBJBIYJLQCID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.0613
PSA	73.72
MR	102.062
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.52084
PM7_Total_Energy_ev	-4126.30708
PM7_Electronic_Energy_ev	-30831.66488
PM7_Dipole_Debye	6.36813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	328.15
PM7_COSMO_Volue_cubic_ang	382.29
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.4778132334581775
OPENEYE_Name	(5~{S})-5-(3-bromo-4-fluoro-phenyl)-4-hydroxy-2,3,5,7,8,9-hexahydro-1~{H}-pyrido[3,4-b][1,7]naphthyridin-6-one
SMILES	c1cc(c(cc1C2C3=C(CNCC3=O)N=C4C2=C(CNC4)O)Br)F
Canonical_SMILES	OC1=C2C(=NC3=C([C@H]2c2ccc(c(c2)Br)F)C(=O)CNC3)CNC1
InChI	1/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2
InChI_3D	1S/C17H15BrFN3O2/c18-9-3-8(1-2-10(9)19)15-16-11(4-20-6-13(16)23)22-12-5-21-7-14(24)17(12)15/h1-3,15,20-21,23H,4-7H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,15,13,14,16,4,6,5,11,9,10,12,17,8,7,24,23,20,19,18,22,21/rA:39cCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s12;s4s7s8;s9d11;s13s16;s14s15;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s22;/rC:.4868,1.667,0;-.1623,2.4278,0;1.81,2.7894,0;1.4712,1.843,0;.1766,3.3742,0;1.1644,3.5598,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;4.3415,.5093,0;3.4738,-1.0059,0;.8679,.5078,0;.8679,-1.5034,0;5.2154,.0028,0;4.3422,-1.5069,0;;2.6012,.5067,0;2.6038,-1.5045,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,1.5078,0;4.3398,1.5093,0;-.4725,4.1349,0;1.5015,4.5012,0;.3183,1.1963,0;-.6541,2.3377,0;2.3022,2.8773,0;1.1888,-1.8869,0;.5468,-1.8867,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;-.4922,-.0878,0;-.1728,.4692,0;2.922,.8902,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9063,1.7585,0;
Duplicates	CHEMBL109196_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109196_s0_p0_t0.sdf