CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197475 (2540349)

Formula C₁₄H₁₂BrNO

MW 290.16

InChIKey URTHHVPIAHEYDL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.76

PSA 29.1

MR 74.0607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.05267

PM7_Total_Energy_ev -2585.42022

PM7_Electronic_Energy_ev -15743.65207

PM7_Dipole_Debye 3.06813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 278.42

PM7_COSMO_Volue_cubic_ang 294.7

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.694145348837209

OPENEYE_Name 2-bromo-~{N}-(4-phenylphenyl)acetamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)CBr

Canonical_SMILES BrCC(=O)Nc1ccc(cc1)c1ccccc1

InChI 1/C14H12BrNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H12BrNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12s13;d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;-.866,7.5208,0;0,6.0208,0;-1.7321,6.0208,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.366,7.5208,0;-1.366,7.5208,0;.433,6.2708,0;

Duplicates CHEMBL5197475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.sdf

Formula	C₁₄H₁₂BrNO
MW	290.16
InChIKey	URTHHVPIAHEYDL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.76
PSA	29.1
MR	74.0607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.05267
PM7_Total_Energy_ev	-2585.42022
PM7_Electronic_Energy_ev	-15743.65207
PM7_Dipole_Debye	3.06813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	278.42
PM7_COSMO_Volue_cubic_ang	294.7
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.694145348837209
OPENEYE_Name	2-bromo-~{N}-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)CBr
Canonical_SMILES	BrCC(=O)Nc1ccc(cc1)c1ccccc1
InChI	1/C14H12BrNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H12BrNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,10,11,12,13,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;s12s13;d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;-.866,7.5208,0;0,6.0208,0;-1.7321,6.0208,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.366,7.5208,0;-1.366,7.5208,0;.433,6.2708,0;
Duplicates	CHEMBL5197475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197475.sdf