CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100312 (333)

Formula C₂₁H₁₉BrN₂O₃

MW 427.3

InChIKey XHZYYJIRPPAMPY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.17

logP 5.4866

PSA 60.33

MR 112.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.82422

PM7_Total_Energy_ev -4316.8796

PM7_Electronic_Energy_ev -36462.86835

PM7_Dipole_Debye 7.08491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 367.68

PM7_COSMO_Volue_cubic_ang 446.18

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.071351867246451

OPENEYE_Name ~{tert}-butyl 9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepine-12-carboxylate

SMILES c1ccc2c(c1)-c3c(c4cc(ccc4n3C(=O)OC(C)(C)C)Br)CC(=O)N2

Canonical_SMILES O=C1Nc2ccccc2c2c(C1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C

InChI 1/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25)

AuxInfo 1/1/N:18,19,20,1,2,3,5,6,4,7,17,13,9,8,10,12,11,15,14,16,21,27,23,22,24,25,26/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;;;s18s19s20;s11s14s16;s12s15;d15;d16;s16s21;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/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;2.057,-1.7188,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.9563,-3.9377,0;1.2095,-2.9637,0;2.0829,-3.4507,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;1.0571,-1.7338,0;2.5699,-2.5773,0;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;1.1592,-4.0806,0;2.0326,-4.5676,0;1.3524,-4.7608,0;3.1998,-3.501,0;2.7128,-4.3744,0;3.393,-4.1812,0;1.453,-2.527,0;.966,-3.4004,0;.7728,-2.7202,0;1.0253,3.0294,0;

Duplicates CHEMBL100312

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.sdf

Formula	C₂₁H₁₉BrN₂O₃
MW	427.3
InChIKey	XHZYYJIRPPAMPY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.17
logP	5.4866
PSA	60.33
MR	112.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.82422
PM7_Total_Energy_ev	-4316.8796
PM7_Electronic_Energy_ev	-36462.86835
PM7_Dipole_Debye	7.08491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	367.68
PM7_COSMO_Volue_cubic_ang	446.18
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.071351867246451
OPENEYE_Name	~{tert}-butyl 9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepine-12-carboxylate
SMILES	c1ccc2c(c1)-c3c(c4cc(ccc4n3C(=O)OC(C)(C)C)Br)CC(=O)N2
Canonical_SMILES	O=C1Nc2ccccc2c2c(C1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C
InChI	1/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25)
AuxInfo	1/1/N:18,19,20,1,2,3,5,6,4,7,17,13,9,8,10,12,11,15,14,16,21,27,23,22,24,25,26/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;;;s18s19s20;s11s14s16;s12s15;d15;d16;s16s21;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/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;2.057,-1.7188,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.9563,-3.9377,0;1.2095,-2.9637,0;2.0829,-3.4507,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;1.0571,-1.7338,0;2.5699,-2.5773,0;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;1.1592,-4.0806,0;2.0326,-4.5676,0;1.3524,-4.7608,0;3.1998,-3.501,0;2.7128,-4.3744,0;3.393,-4.1812,0;1.453,-2.527,0;.966,-3.4004,0;.7728,-2.7202,0;1.0253,3.0294,0;
Duplicates	CHEMBL100312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.sdf