CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109994_t0 (10779)

Formula C₂₀H₂₀BrFN₂O₂

MW 419.29

InChIKey LXOKGICSSJCXSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.0022

PSA 52.9

MR 109.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.56579

PM7_Total_Energy_ev -4376.9529

PM7_Electronic_Energy_ev -35172.79826

PM7_Dipole_Debye 6.89039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 364.39

PM7_COSMO_Volue_cubic_ang 433.44

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.1024972601896317

OPENEYE_Name (9~{S})-9-(3-bromo-4-fluoro-phenyl)-8-hydroxy-2-propyl-5,6,7,9-tetrahydro-3~{H}-pyrrolo[3,4-b]quinolin-1-one

SMILES c1cc(c(cc1C2C3=C(CN(C3=O)CCC)N=C4C2=C(CCC4)O)Br)F

Canonical_SMILES CCCN1CC2=C(C1=O)[C@@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2

InChI 1/C20H20BrFN2O2/c1-2-8-24-10-15-19(20(24)26)17(11-6-7-13(22)12(21)9-11)18-14(23-15)4-3-5-16(18)25/h6-7,9,17,25H,2-5,8,10H2,1H3

InChI_3D 1S/C20H20BrFN2O2/c1-2-8-24-10-15-19(20(24)26)17(11-6-7-13(22)12(21)9-11)18-14(23-15)4-3-5-16(18)25/h6-7,9,17,25H,2-5,8,10H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,16,15,14,1,2,20,3,13,4,6,5,11,9,10,17,8,7,12,26,25,21,22,24,23/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;;s18;s19;s9d11;s12s13s20;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;/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;8.0234,-.5057,0;7.0234,-.5054,0;6.0234,-.505,0;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;8.0236,-.0057,0;8.0232,-1.0057,0;8.5234,-.5058,0;7.0232,-1.0054,0;7.0236,-.0054,0;6.0232,-1.005,0;6.0236,-.005,0;1.3009,1.7578,0;

Duplicates CHEMBL109994_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.sdf

Formula	C₂₀H₂₀BrFN₂O₂
MW	419.29
InChIKey	LXOKGICSSJCXSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.0022
PSA	52.9
MR	109.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.56579
PM7_Total_Energy_ev	-4376.9529
PM7_Electronic_Energy_ev	-35172.79826
PM7_Dipole_Debye	6.89039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	364.39
PM7_COSMO_Volue_cubic_ang	433.44
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.1024972601896317
OPENEYE_Name	(9~{S})-9-(3-bromo-4-fluoro-phenyl)-8-hydroxy-2-propyl-5,6,7,9-tetrahydro-3~{H}-pyrrolo[3,4-b]quinolin-1-one
SMILES	c1cc(c(cc1C2C3=C(CN(C3=O)CCC)N=C4C2=C(CCC4)O)Br)F
Canonical_SMILES	CCCN1CC2=C(C1=O)[C@@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2
InChI	1/C20H20BrFN2O2/c1-2-8-24-10-15-19(20(24)26)17(11-6-7-13(22)12(21)9-11)18-14(23-15)4-3-5-16(18)25/h6-7,9,17,25H,2-5,8,10H2,1H3
InChI_3D	1S/C20H20BrFN2O2/c1-2-8-24-10-15-19(20(24)26)17(11-6-7-13(22)12(21)9-11)18-14(23-15)4-3-5-16(18)25/h6-7,9,17,25H,2-5,8,10H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,16,15,14,1,2,20,3,13,4,6,5,11,9,10,17,8,7,12,26,25,21,22,24,23/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;;s18;s19;s9d11;s12s13s20;d12;s10;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;/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;8.0234,-.5057,0;7.0234,-.5054,0;6.0234,-.505,0;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;8.0236,-.0057,0;8.0232,-1.0057,0;8.5234,-.5058,0;7.0232,-1.0054,0;7.0236,-.0054,0;6.0232,-1.005,0;6.0236,-.005,0;1.3009,1.7578,0;
Duplicates	CHEMBL109994_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t0.sdf