CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104482_p7 (4661)

Formula C₂₂H₂₄BrN₂O₃

MW 444.35

InChIKey UZOQQBZYBOVLSO-GKXZPDTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.1277

PSA 44.9

MR 118.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.48271

PM7_Total_Energy_ev -4498.41328

PM7_Electronic_Energy_ev -36717.58993

PM7_Dipole_Debye 25.9318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.016

PM7_LUMO_Energy_ev -4.53

PM7_COSMO_Area_square_ang 422.18

PM7_COSMO_Volue_cubic_ang 479.37

PM7_Electron_Affinity_ev 4.53

PM7_Ionization_Energy_ev 11.016

PM7_Energy_Gap_ev 6.486

PM7_Global_Hardness_ev 3.243

PM7_Global_Softness_ev 0.3083564600678384

PM7_Chemical_Potential_ev -7.773

PM7_Electronigativity_ev 7.773

PM7_Back_Donation_Energy_ev -0.81075

PM7_Electrophilicity_ev 9.315376040703052

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

SMILES c1cc(ccc1C(=O)c2cn(c3c2cc(cc3)Br)CC[NH+]4CCOCC4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)c1cn(c2c1cc(Br)cc2)CC[NH+]1CCOCC1

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/p+1/fC22H24BrN2O3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;7.2345,-3.0486,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;

Duplicates CHEMBL104482_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.sdf

Formula	C₂₂H₂₄BrN₂O₃
MW	444.35
InChIKey	UZOQQBZYBOVLSO-GKXZPDTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.1277
PSA	44.9
MR	118.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.48271
PM7_Total_Energy_ev	-4498.41328
PM7_Electronic_Energy_ev	-36717.58993
PM7_Dipole_Debye	25.9318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.016
PM7_LUMO_Energy_ev	-4.53
PM7_COSMO_Area_square_ang	422.18
PM7_COSMO_Volue_cubic_ang	479.37
PM7_Electron_Affinity_ev	4.53
PM7_Ionization_Energy_ev	11.016
PM7_Energy_Gap_ev	6.486
PM7_Global_Hardness_ev	3.243
PM7_Global_Softness_ev	0.3083564600678384
PM7_Chemical_Potential_ev	-7.773
PM7_Electronigativity_ev	7.773
PM7_Back_Donation_Energy_ev	-0.81075
PM7_Electrophilicity_ev	9.315376040703052
OPENEYE_Name	[5-bromo-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2cn(c3c2cc(cc3)Br)CC[NH+]4CCOCC4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)c1cn(c2c1cc(Br)cc2)CC[NH+]1CCOCC1
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/p+1/fC22H24BrN2O3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;7.2345,-3.0486,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;
Duplicates	CHEMBL104482_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104482_p7.sdf