CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195386 (2538097)

Formula C₂₁H₁₅BrN₂O₂

MW 407.27

InChIKey XTPLBUCUUFLXRD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

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 5.41

logP 5.5115

PSA 55.13

MR 105.945

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.92311

PM7_Total_Energy_ev -3966.02638

PM7_Electronic_Energy_ev -29422.39423

PM7_Dipole_Debye 1.52599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 417.2

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.133909692730452

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

SMILES c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)Br

Canonical_SMILES O=C(Cc1ccccc1Br)Nc1cccc(c1)c1nc2c(o1)cccc2

InChI 1/C21H15BrN2O2/c22-17-9-2-1-6-14(17)13-20(25)23-16-8-5-7-15(12-16)21-24-18-10-3-4-11-19(18)26-21/h1-12H,13H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H15BrN2O2/c22-17-9-2-1-6-14(17)13-20(25)23-16-8-5-7-15(12-16)21-24-18-10-3-4-11-19(18)26-21/h1-12H,13H2,(H,23,25)

AuxInfo 1/1/N:1,4,2,3,5,7,6,9,11,8,10,12,21,14,13,16,18,15,17,20,19,26,23,22,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;s13;;s14s20;s15d19;s16s20;d20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;/rC:9.8053,-3.8269,0;;0,1.0058,0;9.3117,-4.6966,0;5.787,1.3721,0;4.787,1.3677,0;9.304,-2.9616,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;8.3065,-4.7011,0;4.7897,-.3674,0;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;6.795,-3.8403,0;10.3053,-3.8247,0;-.4327,-.2506,0;-.4337,1.2545,0;9.5642,-5.1282,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5527,-2.5279,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;8.0597,-5.136,0;4.5391,-.8001,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5195386

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.sdf

Formula	C₂₁H₁₅BrN₂O₂
MW	407.27
InChIKey	XTPLBUCUUFLXRD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
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	5.41
logP	5.5115
PSA	55.13
MR	105.945
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.92311
PM7_Total_Energy_ev	-3966.02638
PM7_Electronic_Energy_ev	-29422.39423
PM7_Dipole_Debye	1.52599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	417.2
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.133909692730452
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(2-bromophenyl)acetamide
SMILES	c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)Br
Canonical_SMILES	O=C(Cc1ccccc1Br)Nc1cccc(c1)c1nc2c(o1)cccc2
InChI	1/C21H15BrN2O2/c22-17-9-2-1-6-14(17)13-20(25)23-16-8-5-7-15(12-16)21-24-18-10-3-4-11-19(18)26-21/h1-12H,13H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H15BrN2O2/c22-17-9-2-1-6-14(17)13-20(25)23-16-8-5-7-15(12-16)21-24-18-10-3-4-11-19(18)26-21/h1-12H,13H2,(H,23,25)
AuxInfo	1/1/N:1,4,2,3,5,7,6,9,11,8,10,12,21,14,13,16,18,15,17,20,19,26,23,22,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;s13;;s14s20;s15d19;s16s20;d20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;/rC:9.8053,-3.8269,0;;0,1.0058,0;9.3117,-4.6966,0;5.787,1.3721,0;4.787,1.3677,0;9.304,-2.9616,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;8.3065,-4.7011,0;4.7897,-.3674,0;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;6.795,-3.8403,0;10.3053,-3.8247,0;-.4327,-.2506,0;-.4337,1.2545,0;9.5642,-5.1282,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5527,-2.5279,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;8.0597,-5.136,0;4.5391,-.8001,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5195386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195386.sdf