CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191576 (2533913)

Formula C₂₁H₂₀BrNO₄

MW 430.3

InChIKey QMQBBIXUAWAYLJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 4.62

logP 4.5168

PSA 64.63

MR 109.112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.42238

PM7_Total_Energy_ev -4438.96297

PM7_Electronic_Energy_ev -34646.50156

PM7_Dipole_Debye 4.94997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 398.2

PM7_COSMO_Volue_cubic_ang 451.53

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.8725052934059288

OPENEYE_Name 2-bromo-~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]acetamide

SMILES c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CBr)OC)C=CC(O2)(C)C

Canonical_SMILES BrCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C21H20BrNO4/c1-21(2)9-8-13-10-14(4-7-18(13)27-21)20(25)16-6-5-15(26-3)11-17(16)23-19(24)12-22/h4-11H,12H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H20BrNO4/c1-21(2)9-8-13-10-14(4-7-18(13)27-21)20(25)16-6-5-15(26-3)11-17(16)23-19(24)12-22/h4-11H,12H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:18,19,20,1,4,2,3,13,14,5,6,21,7,8,12,9,10,11,16,15,17,27,22,24,23,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;s16;s10s16;d15;d16;s11s17;s12s20;s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-4.1008,-4.3847,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-3.6037,-3.3833,0;-4.6037,-3.3862,0;-2.8083,-2.131,0;

Duplicates CHEMBL5191576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.sdf

Formula	C₂₁H₂₀BrNO₄
MW	430.3
InChIKey	QMQBBIXUAWAYLJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	4.62
logP	4.5168
PSA	64.63
MR	109.112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.42238
PM7_Total_Energy_ev	-4438.96297
PM7_Electronic_Energy_ev	-34646.50156
PM7_Dipole_Debye	4.94997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	398.2
PM7_COSMO_Volue_cubic_ang	451.53
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.8725052934059288
OPENEYE_Name	2-bromo-~{N}-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-phenyl]acetamide
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)CBr)OC)C=CC(O2)(C)C
Canonical_SMILES	BrCC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C21H20BrNO4/c1-21(2)9-8-13-10-14(4-7-18(13)27-21)20(25)16-6-5-15(26-3)11-17(16)23-19(24)12-22/h4-11H,12H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H20BrNO4/c1-21(2)9-8-13-10-14(4-7-18(13)27-21)20(25)16-6-5-15(26-3)11-17(16)23-19(24)12-22/h4-11H,12H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:18,19,20,1,4,2,3,13,14,5,6,21,7,8,12,9,10,11,16,15,17,27,22,24,23,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;s16;s10s16;d15;d16;s11s17;s12s20;s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-4.1008,-4.3847,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-3.6037,-3.3833,0;-4.6037,-3.3862,0;-2.8083,-2.131,0;
Duplicates	CHEMBL5191576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191576.sdf