CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190542 (104493)

Formula C₁₄H₁₁BrO

MW 275.14

InChIKey MOSIKPSTRPODHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.8745

PSA 17.07

MR 68.8235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.11349

PM7_Total_Energy_ev -2385.14774

PM7_Electronic_Energy_ev -14109.70829

PM7_Dipole_Debye 2.38739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 264.69

PM7_COSMO_Volue_cubic_ang 281.48

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.259980469204797

OPENEYE_Name 1-(4-bromophenyl)-2-phenyl-ethanone

SMILES c1ccc(cc1)CC(=O)c2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)C(=O)Cc1ccccc1

InChI 1/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2

InChI_3D 1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCCCOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,5.5104,0;1.7306,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,6.013,0;2.6012,4.5105,0;.866,4.5104,0;0,2.0104,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,5.7598,0;1.7299,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,6.513,0;3.0334,4.2592,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI190542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.sdf

Formula	C₁₄H₁₁BrO
MW	275.14
InChIKey	MOSIKPSTRPODHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.8745
PSA	17.07
MR	68.8235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.11349
PM7_Total_Energy_ev	-2385.14774
PM7_Electronic_Energy_ev	-14109.70829
PM7_Dipole_Debye	2.38739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	264.69
PM7_COSMO_Volue_cubic_ang	281.48
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.259980469204797
OPENEYE_Name	1-(4-bromophenyl)-2-phenyl-ethanone
SMILES	c1ccc(cc1)CC(=O)c2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)C(=O)Cc1ccccc1
InChI	1/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChI_3D	1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCCCOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,5.5104,0;1.7306,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,6.013,0;2.6012,4.5105,0;.866,4.5104,0;0,2.0104,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,5.7598,0;1.7299,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,6.513,0;3.0334,4.2592,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI190542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190542.sdf