CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195045 (2537709)

Formula C₂₂H₁₅BrN₂O₂

MW 419.28

InChIKey BJLOJPWLXAXHNC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.303

PSA 55.13

MR 111.059

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.18299

PM7_Total_Energy_ev -4087.77333

PM7_Electronic_Energy_ev -29243.46667

PM7_Dipole_Debye 3.19564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 399.23

PM7_COSMO_Volue_cubic_ang 433.19

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 3.2371080725742836

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2

InChI 1/C22H15BrN2O2/c23-17-10-5-15(6-11-17)7-14-20(26)16-8-12-18(13-9-16)24-22-25-19-3-1-2-4-21(19)27-22/h1-14H,(H,24,25)/f/h24H

InChI_3D 1S/C22H15BrN2O2/c23-17-10-5-15(6-11-17)7-14-20(26)16-8-12-18(13-9-16)24-22-25-19-3-1-2-4-21(19)27-22/h1-14H,(H,24,25)/b14-7+

AuxInfo 1/1/N:1,2,7,10,5,6,20,3,4,11,12,8,9,21,13,14,18,16,15,22,17,19,27,24,23,25,26/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s2;d5;s6;s5d6;s3d4;d7;s8d9;d10s15;s11d12;;s13;w20;s14s21;s15d19;s16s19;d22;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;6.2939,-6.4333,0;4.7913,-5.5659,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;5.7914,-7.3039,0;4.2888,-6.4365,0;5.7914,-5.5687,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7863,-7.3099,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2863,-8.1759,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;6.7939,-6.4326,0;4.5419,-5.1325,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;6.0427,-7.7361,0;3.7888,-6.435,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;

Duplicates CHEMBL5195045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.sdf

Formula	C₂₂H₁₅BrN₂O₂
MW	419.28
InChIKey	BJLOJPWLXAXHNC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.303
PSA	55.13
MR	111.059
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.18299
PM7_Total_Energy_ev	-4087.77333
PM7_Electronic_Energy_ev	-29243.46667
PM7_Dipole_Debye	3.19564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	399.23
PM7_COSMO_Volue_cubic_ang	433.19
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	3.2371080725742836
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2
InChI	1/C22H15BrN2O2/c23-17-10-5-15(6-11-17)7-14-20(26)16-8-12-18(13-9-16)24-22-25-19-3-1-2-4-21(19)27-22/h1-14H,(H,24,25)/f/h24H
InChI_3D	1S/C22H15BrN2O2/c23-17-10-5-15(6-11-17)7-14-20(26)16-8-12-18(13-9-16)24-22-25-19-3-1-2-4-21(19)27-22/h1-14H,(H,24,25)/b14-7+
AuxInfo	1/1/N:1,2,7,10,5,6,20,3,4,11,12,8,9,21,13,14,18,16,15,22,17,19,27,24,23,25,26/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s2;d5;s6;s5d6;s3d4;d7;s8d9;d10s15;s11d12;;s13;w20;s14s21;s15d19;s16s19;d22;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;/rC:;0,1.0058,0;4.7911,-2.1076,0;6.2936,-1.24,0;6.2939,-6.4333,0;4.7913,-5.5659,0;.868,-.4978,0;4.2885,-1.2371,0;5.791,-.3695,0;.868,1.5138,0;5.7914,-7.3039,0;4.2888,-6.4365,0;5.7914,-5.5687,0;5.7912,-2.1046,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.7863,-7.3099,0;3.2858,.5023,0;6.2913,-4.7027,0;5.7913,-3.8367,0;6.2912,-2.9706,0;2.6938,-.3125,0;4.2858,.5024,0;7.2912,-2.9706,0;2.6938,1.3169,0;4.2863,-8.1759,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.7936,-1.2407,0;6.7939,-6.4326,0;4.5419,-5.1325,0;.8677,-.9978,0;3.7885,-1.2386,0;6.0422,.0628,0;.868,2.0138,0;6.0427,-7.7361,0;3.7888,-6.435,0;6.7913,-4.7027,0;5.2913,-3.8367,0;4.5358,.9354,0;
Duplicates	CHEMBL5195045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195045.sdf