CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100220 (245)

Formula C₁₉H₁₅BrN₂O₃

MW 399.24

InChIKey FTHAZLWBEMCLBS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

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 3.28

logP 3.8764

PSA 60.33

MR 102.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.65178

PM7_Total_Energy_ev -4016.39525

PM7_Electronic_Energy_ev -31022.6542

PM7_Dipole_Debye 7.42364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 346.92

PM7_COSMO_Volue_cubic_ang 401.67

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.939128277153558

OPENEYE_Name methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate

SMILES c1ccc2c(c1)-c3c(c4cc(ccc4n3CC(=O)OC)Br)CC(=O)N2

Canonical_SMILES COC(=O)Cn1c2c3ccccc3NC(=O)Cc2c2c1ccc(c2)Br

InChI 1/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,17,19,13,9,8,10,12,11,15,16,14,25,21,20,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;s16;s11s14s19;s12s15;d15;d16;s16s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.5,.866,0;1,0,0;4.6551,-.7289,0;0,1.7321,0;5.6014,-.4057,0;5.0416,1.2334,0;4.0953,.9102,0;1.5,.866,0;3.2219,1.3972,0;3.902,-.071,0;1,1.7321,0;5.7947,.5754,0;2.4888,.717,0;2.3209,2.9577,0;1.57,-2.5922,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.057,-1.7188,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;.5701,-2.6072,0;2.0829,-3.4507,0;6.741,.8986,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;4.5585,-1.2195,0;-.25,2.1651,0;5.978,-.7347,0;5.1382,1.7239,0;3.3298,2.8598,0;3.6416,2.3198,0;2.0326,-4.5676,0;1.1592,-4.0806,0;1.3524,-4.7608,0;1.6203,-1.4753,0;2.4937,-1.9623,0;1.0253,3.0294,0;

Duplicates CHEMBL100220

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.sdf

Formula	C₁₉H₁₅BrN₂O₃
MW	399.24
InChIKey	FTHAZLWBEMCLBS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
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	3.28
logP	3.8764
PSA	60.33
MR	102.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.65178
PM7_Total_Energy_ev	-4016.39525
PM7_Electronic_Energy_ev	-31022.6542
PM7_Dipole_Debye	7.42364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	346.92
PM7_COSMO_Volue_cubic_ang	401.67
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.939128277153558
OPENEYE_Name	methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate
SMILES	c1ccc2c(c1)-c3c(c4cc(ccc4n3CC(=O)OC)Br)CC(=O)N2
Canonical_SMILES	COC(=O)Cn1c2c3ccccc3NC(=O)Cc2c2c1ccc(c2)Br
InChI	1/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,17,19,13,9,8,10,12,11,15,16,14,25,21,20,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;s16;s11s14s19;s12s15;d15;d16;s16s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.5,.866,0;1,0,0;4.6551,-.7289,0;0,1.7321,0;5.6014,-.4057,0;5.0416,1.2334,0;4.0953,.9102,0;1.5,.866,0;3.2219,1.3972,0;3.902,-.071,0;1,1.7321,0;5.7947,.5754,0;2.4888,.717,0;2.3209,2.9577,0;1.57,-2.5922,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.057,-1.7188,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;.5701,-2.6072,0;2.0829,-3.4507,0;6.741,.8986,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;4.5585,-1.2195,0;-.25,2.1651,0;5.978,-.7347,0;5.1382,1.7239,0;3.3298,2.8598,0;3.6416,2.3198,0;2.0326,-4.5676,0;1.1592,-4.0806,0;1.3524,-4.7608,0;1.6203,-1.4753,0;2.4937,-1.9623,0;1.0253,3.0294,0;
Duplicates	CHEMBL100220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.sdf