CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191340 (2533654)

Formula C₂₁H₁₄BrClN₂O₂

MW 441.71

InChIKey OWZQJMBHLGZSIX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

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 6.03

logP 6.1649

PSA 55.13

MR 110.955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.65543

PM7_Total_Energy_ev -4219.53042

PM7_Electronic_Energy_ev -31264.65839

PM7_Dipole_Debye 2.21385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 392.6

PM7_COSMO_Volue_cubic_ang 439.71

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.4307189476347077

OPENEYE_Name 2-(2-bromophenyl)-~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide

SMILES c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4cc(ccc4o3)Cl)Br

Canonical_SMILES O=C(Cc1ccccc1Br)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

InChI 1/C21H14BrClN2O2/c22-17-7-2-1-4-13(17)11-20(26)24-16-6-3-5-14(10-16)21-25-18-12-15(23)8-9-19(18)27-21/h1-10,12H,11H2,(H,24,26)/f/h24H

InChI_3D 1S/C21H14BrClN2O2/c22-17-7-2-1-4-13(17)11-20(26)24-16-6-3-5-14(10-16)21-25-18-12-15(23)8-9-19(18)27-21/h1-10,12H,11H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,5,4,6,9,8,7,10,21,11,13,12,17,15,18,14,16,20,19,27,26,23,22,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOClBrHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;d7;s2;;;s4d10;d5;s11;d6s10;s7d14;s8d11;d9s13;s12;;s13s20;s14d19;s15s20;d20;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:9.8053,-3.8269,0;9.3117,-4.6966,0;5.787,1.3721,0;4.787,1.3677,0;9.304,-2.9616,0;6.291,.5024,0;.868,1.5138,0;0,1.0058,0;8.3065,-4.7011,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;;7.7949,-3.8359,0;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.8653,-.5013,0;6.795,-3.8403,0;10.3053,-3.8247,0;9.5643,-5.1282,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5527,-2.5279,0;6.791,.5046,0;.868,2.0138,0;-.4337,1.2545,0;8.0597,-5.136,0;4.5391,-.8001,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5191340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.sdf

Formula	C₂₁H₁₄BrClN₂O₂
MW	441.71
InChIKey	OWZQJMBHLGZSIX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
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	6.03
logP	6.1649
PSA	55.13
MR	110.955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.65543
PM7_Total_Energy_ev	-4219.53042
PM7_Electronic_Energy_ev	-31264.65839
PM7_Dipole_Debye	2.21385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	392.6
PM7_COSMO_Volue_cubic_ang	439.71
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.4307189476347077
OPENEYE_Name	2-(2-bromophenyl)-~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILES	c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4cc(ccc4o3)Cl)Br
Canonical_SMILES	O=C(Cc1ccccc1Br)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C21H14BrClN2O2/c22-17-7-2-1-4-13(17)11-20(26)24-16-6-3-5-14(10-16)21-25-18-12-15(23)8-9-19(18)27-21/h1-10,12H,11H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H14BrClN2O2/c22-17-7-2-1-4-13(17)11-20(26)24-16-6-3-5-14(10-16)21-25-18-12-15(23)8-9-19(18)27-21/h1-10,12H,11H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,5,4,6,9,8,7,10,21,11,13,12,17,15,18,14,16,20,19,27,26,23,22,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOClBrHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;d7;s2;;;s4d10;d5;s11;d6s10;s7d14;s8d11;d9s13;s12;;s13s20;s14d19;s15s20;d20;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:9.8053,-3.8269,0;9.3117,-4.6966,0;5.787,1.3721,0;4.787,1.3677,0;9.304,-2.9616,0;6.291,.5024,0;.868,1.5138,0;0,1.0058,0;8.3065,-4.7011,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;;7.7949,-3.8359,0;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.8653,-.5013,0;6.795,-3.8403,0;10.3053,-3.8247,0;9.5643,-5.1282,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5527,-2.5279,0;6.791,.5046,0;.868,2.0138,0;-.4337,1.2545,0;8.0597,-5.136,0;4.5391,-.8001,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5191340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191340.sdf