CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109994_t1 (10780)

Formula C₂₀H₂₀BrFN₂O₂

MW 419.29

InChIKey RDTQCPRIGHIUOH-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 2

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 3.41

logP 4.5281

PSA 54.59

MR 106.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.91036

PM7_Total_Energy_ev -4376.91365

PM7_Electronic_Energy_ev -35309.95846

PM7_Dipole_Debye 4.25609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 358.8

PM7_COSMO_Volue_cubic_ang 434.51

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.2555108695652173

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

SMILES c1cc(c(cc1C2c3c(cn(c3O)CCC)N=C4C2C(=O)CCC4)Br)F

Canonical_SMILES CCCn1cc2c(c1O)[C@@H](c1ccc(c(c1)Br)F)[C@H]1C(=N2)CCCC1=O

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/h6-7,9-10,17-18,26H,2-5,8H2,1H3

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/h6-7,9-10,17-18,26H,2-5,8H2,1H3/t17-,18-/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;;;s7;s8;s8;d7;d9;s10;s11;s14s15;s4s7s8;;s18;s19;s9d11;s12s13s20;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;1.4724,1.844,0;.1791,3.3763,0;1.1672,3.561,0;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;-.4692,4.1377,0;1.5051,4.5022,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;2.1696,-.2484,0;4.585,-1.7955,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.9227,.8897,0;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;4.4062,1.6334,0;

Duplicates CHEMBL109994_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.sdf

Formula	C₂₀H₂₀BrFN₂O₂
MW	419.29
InChIKey	RDTQCPRIGHIUOH-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	2
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	3.41
logP	4.5281
PSA	54.59
MR	106.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.91036
PM7_Total_Energy_ev	-4376.91365
PM7_Electronic_Energy_ev	-35309.95846
PM7_Dipole_Debye	4.25609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	358.8
PM7_COSMO_Volue_cubic_ang	434.51
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.2555108695652173
OPENEYE_Name	(8~{a}~{S},9~{R})-9-(3-bromo-4-fluoro-phenyl)-1-hydroxy-2-propyl-6,7,8~{a},9-tetrahydro-5~{H}-pyrrolo[3,4-b]quinolin-8-one
SMILES	c1cc(c(cc1C2c3c(cn(c3O)CCC)N=C4C2C(=O)CCC4)Br)F
Canonical_SMILES	CCCn1cc2c(c1O)[C@@H](c1ccc(c(c1)Br)F)[C@H]1C(=N2)CCCC1=O
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/h6-7,9-10,17-18,26H,2-5,8H2,1H3
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/h6-7,9-10,17-18,26H,2-5,8H2,1H3/t17-,18-/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;;;s7;s8;s8;d7;d9;s10;s11;s14s15;s4s7s8;;s18;s19;s9d11;s12s13s20;s12;d10;s5;s6;s1;s2;s3;s8;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;1.4724,1.844,0;.1791,3.3763,0;1.1672,3.561,0;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;-.4692,4.1377,0;1.5051,4.5022,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;2.1696,-.2484,0;4.585,-1.7955,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.9227,.8897,0;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;4.4062,1.6334,0;
Duplicates	CHEMBL109994_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109994_t1.sdf