CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197960 (2540868)

Formula C₁₄H₁₂BrNO₂

MW 306.16

InChIKey BEHBUXMJKRBQON-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.4089

PSA 49.33

MR 74.9647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.75277

PM7_Total_Energy_ev -2880.89835

PM7_Electronic_Energy_ev -17852.07755

PM7_Dipole_Debye 1.91121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 287.67

PM7_COSMO_Volue_cubic_ang 308.44

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.7501733078281343

OPENEYE_Name 2-(4-bromophenyl)-~{N}-(3-hydroxyphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)Br

Canonical_SMILES O=C(Nc1cccc(c1)O)Cc1ccc(cc1)Br

InChI 1/C14H12BrNO2/c15-11-6-4-10(5-7-11)8-14(18)16-12-2-1-3-13(17)9-12/h1-7,9,17H,8H2,(H,16,18)/f/h16H

InChI_3D 1S/C14H12BrNO2/c15-11-6-4-10(5-7-11)8-14(18)16-12-2-1-3-13(17)9-12/h1-7,9,17H,8H2,(H,16,18)

AuxInfo 1/1/N:1,4,5,2,3,6,7,14,8,9,12,10,11,13,18,15,17,16/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;s9s13;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;-.8675,1.5027,0;6.0653,-.5101,0;5.1956,-2.0114,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;6.0697,-1.5152,0;2.5995,.495,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;5.1934,-2.5114,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates CHEMBL5197960

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.sdf

Formula	C₁₄H₁₂BrNO₂
MW	306.16
InChIKey	BEHBUXMJKRBQON-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.4089
PSA	49.33
MR	74.9647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.75277
PM7_Total_Energy_ev	-2880.89835
PM7_Electronic_Energy_ev	-17852.07755
PM7_Dipole_Debye	1.91121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	287.67
PM7_COSMO_Volue_cubic_ang	308.44
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.7501733078281343
OPENEYE_Name	2-(4-bromophenyl)-~{N}-(3-hydroxyphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)Br
Canonical_SMILES	O=C(Nc1cccc(c1)O)Cc1ccc(cc1)Br
InChI	1/C14H12BrNO2/c15-11-6-4-10(5-7-11)8-14(18)16-12-2-1-3-13(17)9-12/h1-7,9,17H,8H2,(H,16,18)/f/h16H
InChI_3D	1S/C14H12BrNO2/c15-11-6-4-10(5-7-11)8-14(18)16-12-2-1-3-13(17)9-12/h1-7,9,17H,8H2,(H,16,18)
AuxInfo	1/1/N:1,4,5,2,3,6,7,14,8,9,12,10,11,13,18,15,17,16/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;s9s13;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;/rC:-.8675,.4975,0;5.1955,-.0062,0;4.3258,-1.5075,0;;-.8675,1.5027,0;6.0653,-.5101,0;5.1956,-2.0114,0;.8675,1.5027,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;6.0697,-1.5152,0;2.5995,.495,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4938,0;3.8921,-1.7563,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;5.1934,-2.5114,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	CHEMBL5197960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197960.sdf