CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177696 (93956)

Formula C₁₉H₁₁BrF₂N₂O₄

MW 449.21

InChIKey BMHZAHGTGIZZCT-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.4609

PSA 83.55

MR 102.716

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.39919

PM7_Total_Energy_ev -5189.85089

PM7_Electronic_Energy_ev -38496.36777

PM7_Dipole_Debye 3.23257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 356.29

PM7_COSMO_Volue_cubic_ang 419.93

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.7215

PM7_Electronigativity_ev 5.7215

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.9492776269755097

OPENEYE_Name (4~{S})-2-[(4-bromo-2-fluoro-phenyl)methyl]-6-fluoro-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

SMILES c1cc(cc2c1C(=O)N(C(=O)C23C(=O)NC(=O)C3)Cc4ccc(cc4F)Br)F

Canonical_SMILES O=C1NC(=O)[C@@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1c2cc(F)cc1

InChI 1/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/f/h23H

InChI_3D 1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m0/s1

AuxInfo 1/1/N:2,4,3,1,6,5,17,19,9,12,10,7,8,11,14,13,15,16,18,28,26,27,20,21,23,22,24,25/F:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOOOFFBrHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2;s3d5;s6d9;s4d6;s7;;;;s14;s8s15s16s17;s9;s14s15;s13s16s19;d13;d14;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s19;s19;s20;/rC:.8635,-.5043,0;6.0698,-.5365,0;;6.9367,-1.0453,0;.8736,1.5067,0;6.0584,-2.5416,0;1.7367,-.0102,0;1.7426,.9968,0;5.2016,-1.0328,0;.0051,1.0055,0;5.1915,-2.0328,0;6.9354,-2.0505,0;2.6011,-.516,0;3.1232,3.0475,0;1.8028,2.0971,0;3.4826,.9866,0;3.4296,2.0899,0;2.6136,1.5024,0;4.3392,-.5266,0;2.1176,3.052,0;3.4768,-.0204,0;2.5939,-1.516,0;3.7146,3.8539,0;.8504,1.7923,0;4.353,1.4789,0;-.8596,1.5078,0;4.3212,-2.5253,0;7.7978,-2.5567,0;.8601,-1.0043,0;6.0727,-.0365,0;-.4343,-.2478,0;7.3708,-.7972,0;.8754,2.0067,0;6.0534,-3.0416,0;3.8873,2.2912,0;3.6777,1.6558,0;4.0861,-.9578,0;4.5923,-.0954,0;1.8255,3.4578,0;

Duplicates ChEBI177696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.sdf

Formula	C₁₉H₁₁BrF₂N₂O₄
MW	449.21
InChIKey	BMHZAHGTGIZZCT-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.4609
PSA	83.55
MR	102.716
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.39919
PM7_Total_Energy_ev	-5189.85089
PM7_Electronic_Energy_ev	-38496.36777
PM7_Dipole_Debye	3.23257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	356.29
PM7_COSMO_Volue_cubic_ang	419.93
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.7215
PM7_Electronigativity_ev	5.7215
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.9492776269755097
OPENEYE_Name	(4~{S})-2-[(4-bromo-2-fluoro-phenyl)methyl]-6-fluoro-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILES	c1cc(cc2c1C(=O)N(C(=O)C23C(=O)NC(=O)C3)Cc4ccc(cc4F)Br)F
Canonical_SMILES	O=C1NC(=O)[C@@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1c2cc(F)cc1
InChI	1/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/f/h23H
InChI_3D	1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m0/s1
AuxInfo	1/1/N:2,4,3,1,6,5,17,19,9,12,10,7,8,11,14,13,15,16,18,28,26,27,20,21,23,22,24,25/F:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOOOFFBrHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2;s3d5;s6d9;s4d6;s7;;;;s14;s8s15s16s17;s9;s14s15;s13s16s19;d13;d14;d15;d16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s19;s19;s20;/rC:.8635,-.5043,0;6.0698,-.5365,0;;6.9367,-1.0453,0;.8736,1.5067,0;6.0584,-2.5416,0;1.7367,-.0102,0;1.7426,.9968,0;5.2016,-1.0328,0;.0051,1.0055,0;5.1915,-2.0328,0;6.9354,-2.0505,0;2.6011,-.516,0;3.1232,3.0475,0;1.8028,2.0971,0;3.4826,.9866,0;3.4296,2.0899,0;2.6136,1.5024,0;4.3392,-.5266,0;2.1176,3.052,0;3.4768,-.0204,0;2.5939,-1.516,0;3.7146,3.8539,0;.8504,1.7923,0;4.353,1.4789,0;-.8596,1.5078,0;4.3212,-2.5253,0;7.7978,-2.5567,0;.8601,-1.0043,0;6.0727,-.0365,0;-.4343,-.2478,0;7.3708,-.7972,0;.8754,2.0067,0;6.0534,-3.0416,0;3.8873,2.2912,0;3.6777,1.6558,0;4.0861,-.9578,0;4.5923,-.0954,0;1.8255,3.4578,0;
Duplicates	ChEBI177696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177696.sdf