CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104482_p0 (4660)

Formula C₂₂H₂₃BrN₂O₃

MW 443.34

InChIKey UZOQQBZYBOVLSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.9135

PSA 43.7

MR 117.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.18522

PM7_Total_Energy_ev -4491.75575

PM7_Electronic_Energy_ev -36332.49886

PM7_Dipole_Debye 7.67272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 420.74

PM7_COSMO_Volue_cubic_ang 474.91

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.7733181063122925

OPENEYE_Name [5-bromo-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2cn(c3c2cc(cc3)Br)CCN4CCOCC4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1cn(c2c1cc(Br)cc2)CCN1CCOCC1

InChI 1/C22H23BrN2O3/c1-27-18-5-2-16(3-6-18)22(26)20-15-25(9-8-24-10-12-28-13-11-24)21-7-4-17(23)14-19(20)21/h2-7,14-15H,8-13H2,1H3

InChI_3D 1S/C22H23BrN2O3/c1-27-18-5-2-16(3-6-18)22(26)20-15-25(9-8-24-10-12-28-13-11-24)21-7-4-17(23)14-19(20)21/h2-7,14-15H,8-13H2,1H3

AuxInfo 1/0/N:20,1,2,6,4,5,3,22,21,16,17,18,19,7,8,10,14,13,9,11,12,15,28,24,23,25,27,26/E:(2,3)(5,6)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;d8s9;s3d9;s4d5;s6d7;s10s11;;;s16;s17;;;s21;s8s12s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.2871,-2.4235,0;4.6479,-.7265,0;.868,1.5138,0;5.2703,-2.6326,0;5.6312,-.9355,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9474,-1.8896,0;;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;7.2345,-3.0486,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;6.9255,-2.0976,0;-.8653,-.5013,0;3.952,-2.7946,0;4.4928,-.2511,0;.868,2.0138,0;5.4234,-3.1086,0;5.9646,-.563,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;6.7589,-3.2031,0;7.71,-2.8942,0;7.3889,-3.5242,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL104482_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.sdf

Formula	C₂₂H₂₃BrN₂O₃
MW	443.34
InChIKey	UZOQQBZYBOVLSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.9135
PSA	43.7
MR	117.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.18522
PM7_Total_Energy_ev	-4491.75575
PM7_Electronic_Energy_ev	-36332.49886
PM7_Dipole_Debye	7.67272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	420.74
PM7_COSMO_Volue_cubic_ang	474.91
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.7733181063122925
OPENEYE_Name	[5-bromo-1-(2-morpholinoethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2cn(c3c2cc(cc3)Br)CCN4CCOCC4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1cn(c2c1cc(Br)cc2)CCN1CCOCC1
InChI	1/C22H23BrN2O3/c1-27-18-5-2-16(3-6-18)22(26)20-15-25(9-8-24-10-12-28-13-11-24)21-7-4-17(23)14-19(20)21/h2-7,14-15H,8-13H2,1H3
InChI_3D	1S/C22H23BrN2O3/c1-27-18-5-2-16(3-6-18)22(26)20-15-25(9-8-24-10-12-28-13-11-24)21-7-4-17(23)14-19(20)21/h2-7,14-15H,8-13H2,1H3
AuxInfo	1/0/N:20,1,2,6,4,5,3,22,21,16,17,18,19,7,8,10,14,13,9,11,12,15,28,24,23,25,27,26/E:(2,3)(5,6)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;d8s9;s3d9;s4d5;s6d7;s10s11;;;s16;s17;;;s21;s8s12s21;s16s17s22;d15;s18s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.2871,-2.4235,0;4.6479,-.7265,0;.868,1.5138,0;5.2703,-2.6326,0;5.6312,-.9355,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9474,-1.8896,0;;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;7.2345,-3.0486,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;6.9255,-2.0976,0;-.8653,-.5013,0;3.952,-2.7946,0;4.4928,-.2511,0;.868,2.0138,0;5.4234,-3.1086,0;5.9646,-.563,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;6.7589,-3.2031,0;7.71,-2.8942,0;7.3889,-3.5242,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL104482_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p0.sdf