CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111204_t0 (12178)

Formula C₂₁H₂₂BrFN₂O₃

MW 449.32

InChIKey ISUODBCGVIJVJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.6287

PSA 62.13

MR 115.753

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.49574

PM7_Total_Energy_ev -4821.55836

PM7_Electronic_Energy_ev -40020.41915

PM7_Dipole_Debye 6.6873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 395.02

PM7_COSMO_Volue_cubic_ang 473.75

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.0094452779144123

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

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

Canonical_SMILES CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2

InChI 1/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,26H,2-5,8-9,11H2,1H3

InChI_3D 1S/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,26H,2-5,8-9,11H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:18,20,16,15,14,1,2,19,21,3,13,4,6,5,11,9,10,17,8,7,12,28,27,22,23,25,24,26/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;;;s18;s19;s9d11;s12s13s19;d12;s10;s20s21;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;7.0224,-3.5054,0;6.0234,-.505,0;7.0227,-2.5054,0;7.0234,-.5054,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;7.0231,-1.5054,0;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;7.5224,-3.5055,0;6.5224,-3.5052,0;7.0223,-4.0054,0;6.0232,-1.005,0;6.0236,-.005,0;6.5227,-2.5052,0;7.5227,-2.5055,0;7.5234,-.5055,0;7.0236,-.0054,0;1.3009,1.7578,0;

Duplicates CHEMBL111204_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.sdf

Formula	C₂₁H₂₂BrFN₂O₃
MW	449.32
InChIKey	ISUODBCGVIJVJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.6287
PSA	62.13
MR	115.753
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.49574
PM7_Total_Energy_ev	-4821.55836
PM7_Electronic_Energy_ev	-40020.41915
PM7_Dipole_Debye	6.6873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	395.02
PM7_COSMO_Volue_cubic_ang	473.75
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.0094452779144123
OPENEYE_Name	(9~{S})-9-(3-bromo-4-fluoro-phenyl)-2-(2-ethoxyethyl)-8-hydroxy-5,6,7,9-tetrahydro-3~{H}-pyrrolo[3,4-b]quinolin-1-one
SMILES	c1cc(c(cc1C2C3=C(CN(C3=O)CCOCC)N=C4C2=C(CCC4)O)Br)F
Canonical_SMILES	CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(c(c1)Br)F)C1=C(O)CCCC1=N2
InChI	1/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,26H,2-5,8-9,11H2,1H3
InChI_3D	1S/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,26H,2-5,8-9,11H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:18,20,16,15,14,1,2,19,21,3,13,4,6,5,11,9,10,17,8,7,12,28,27,22,23,25,24,26/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s8;s7;s9;s10;s11;s14s15;s4s7s8;;;s18;s19;s9d11;s12s13s19;d12;s10;s20s21;s5;s6;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;7.0224,-3.5054,0;6.0234,-.505,0;7.0227,-2.5054,0;7.0234,-.5054,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;.8679,1.5078,0;7.0231,-1.5054,0;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;7.5224,-3.5055,0;6.5224,-3.5052,0;7.0223,-4.0054,0;6.0232,-1.005,0;6.0236,-.005,0;6.5227,-2.5052,0;7.5227,-2.5055,0;7.5234,-.5055,0;7.0236,-.0054,0;1.3009,1.7578,0;
Duplicates	CHEMBL111204_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111204_t0.sdf