CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191667_s0 (2534002)

Formula C₁₉H₂₀BrNO₃

MW 390.28

InChIKey QTLWRTBWHLGBLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.2043

PSA 46.61

MR 99.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.8798

PM7_Total_Energy_ev -3897.27579

PM7_Electronic_Energy_ev -31300.99929

PM7_Dipole_Debye 3.12521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 340.75

PM7_COSMO_Volue_cubic_ang 420.06

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.6216145304961027

OPENEYE_Name (3~{S})-3-[(3-bromophenyl)methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(cc(c1)Br)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1cccc(c1)Br

InChI 1/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3

InChI_3D 1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,7,8,9,10,18,4,13,19,5,14,6,11,12,15,24,20,21,22,23/E:(1,2)(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s12s15s19;d11;d12;s13s15;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.8359,-2.0915,0;7.0703,-1.4482,0;7.6578,-3.0808,0;5.9503,-2.7735,0;6.1283,-1.7842,0;6.7141,-3.4268,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.537,-4.411,0;8.3061,-1.9215,0;7.1588,-.9561,0;8.0407,-3.4025,0;5.4793,-2.9414,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;

Duplicates CHEMBL5191667_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.sdf

Formula	C₁₉H₂₀BrNO₃
MW	390.28
InChIKey	QTLWRTBWHLGBLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.2043
PSA	46.61
MR	99.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.8798
PM7_Total_Energy_ev	-3897.27579
PM7_Electronic_Energy_ev	-31300.99929
PM7_Dipole_Debye	3.12521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	340.75
PM7_COSMO_Volue_cubic_ang	420.06
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.6216145304961027
OPENEYE_Name	(3~{S})-3-[(3-bromophenyl)methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(cc(c1)Br)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1cccc(c1)Br
InChI	1/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3
InChI_3D	1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,7,8,9,10,18,4,13,19,5,14,6,11,12,15,24,20,21,22,23/E:(1,2)(6,7)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s12s15s19;d11;d12;s13s15;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.8359,-2.0915,0;7.0703,-1.4482,0;7.6578,-3.0808,0;5.9503,-2.7735,0;6.1283,-1.7842,0;6.7141,-3.4268,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;6.537,-4.411,0;8.3061,-1.9215,0;7.1588,-.9561,0;8.0407,-3.4025,0;5.4793,-2.9414,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5191667_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191667_s0.sdf