CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108029_t0 (8590)

Formula C₁₇H₁₄BrFN₂O₂

MW 377.21

InChIKey CDAQAGCGPAHBGR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.2707

PSA 61.69

MR 95.3455

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.72929

PM7_Total_Energy_ev -3927.22616

PM7_Electronic_Energy_ev -28455.29441

PM7_Dipole_Debye 7.51254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 319.19

PM7_COSMO_Volue_cubic_ang 367.79

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 3.2315416360519227

OPENEYE_Name (9~{R})-9-(3-bromo-4-fluoro-phenyl)-8-hydroxy-2,3,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-1-one

SMILES c1cc(c(cc1C2C3=C(CNC3=O)N=C4C2=C(CCC4)O)Br)F

Canonical_SMILES O=C1NCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2

InChI 1/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,22H,1-3,7H2,(H,20,23)/f/h20H

InChI_3D 1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,22H,1-3,7H2,(H,20,23)/t14-/m1/s1

AuxInfo 1/1/N:16,15,14,1,2,3,13,4,6,5,11,9,10,17,8,7,12,23,22,19,18,21,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;s9d11;s12s13;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s21;/rC:3.3859,2.7873,0;4.0255,3.556,0;4.7165,1.6737,0;3.7264,1.847,0;5.0157,3.3827,0;5.3662,2.4407,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;.8679,.5078,0;1.7371,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;5.6553,4.1514,0;6.3512,2.2682,0;2.8934,2.8735,0;3.8533,4.0254,0;4.8867,1.2036,0;4.8636,-1.57,0;4.2272,-1.7766,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.2787,.8888,0;5.5234,-.5049,0;1.3009,1.7578,0;

Duplicates CHEMBL108029_t0;CHEMBL323460_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.sdf

Formula	C₁₇H₁₄BrFN₂O₂
MW	377.21
InChIKey	CDAQAGCGPAHBGR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.2707
PSA	61.69
MR	95.3455
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.72929
PM7_Total_Energy_ev	-3927.22616
PM7_Electronic_Energy_ev	-28455.29441
PM7_Dipole_Debye	7.51254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	319.19
PM7_COSMO_Volue_cubic_ang	367.79
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	3.2315416360519227
OPENEYE_Name	(9~{R})-9-(3-bromo-4-fluoro-phenyl)-8-hydroxy-2,3,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-1-one
SMILES	c1cc(c(cc1C2C3=C(CNC3=O)N=C4C2=C(CCC4)O)Br)F
Canonical_SMILES	O=C1NCC2=C1[C@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2
InChI	1/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,22H,1-3,7H2,(H,20,23)/f/h20H
InChI_3D	1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,22H,1-3,7H2,(H,20,23)/t14-/m1/s1
AuxInfo	1/1/N:16,15,14,1,2,3,13,4,6,5,11,9,10,17,8,7,12,23,22,19,18,21,20/F:m/rA:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;s9d11;s12s13;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s21;/rC:3.3859,2.7873,0;4.0255,3.556,0;4.7165,1.6737,0;3.7264,1.847,0;5.0157,3.3827,0;5.3662,2.4407,0;3.4726,-.0003,0;1.7357,0,0;3.4722,-1.0081,0;.8679,.5078,0;1.7371,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;;.8679,-1.5035,0;0,-1.0057,0;2.6012,.5067,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;5.6553,4.1514,0;6.3512,2.2682,0;2.8934,2.8735,0;3.8533,4.0254,0;4.8867,1.2036,0;4.8636,-1.57,0;4.2272,-1.7766,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.2787,.8888,0;5.5234,-.5049,0;1.3009,1.7578,0;
Duplicates	CHEMBL108029_t0;CHEMBL323460_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108029_t0.sdf