CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199113 (2542056)

Formula C₁₅H₁₂BrNO

MW 302.17

InChIKey DRRADDVLAXIZTG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.5086

PSA 43.09

MR 78.3529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.85577

PM7_Total_Energy_ev -2707.33722

PM7_Electronic_Energy_ev -16759.85345

PM7_Dipole_Debye 3.11708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 289.75

PM7_COSMO_Volue_cubic_ang 310.98

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.8195537413216765

OPENEYE_Name (~{E})-1-(3-aminophenyl)-3-(2-bromophenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2cccc(c2)N)Br

Canonical_SMILES Nc1cccc(c1)C(=O)/C=C/c1ccccc1Br

InChI 1/C15H12BrNO/c16-14-7-2-1-4-11(14)8-9-15(18)12-5-3-6-13(17)10-12/h1-10H,17H2

InChI_3D 1S/C15H12BrNO/c16-14-7-2-1-4-11(14)8-9-15(18)12-5-3-6-13(17)10-12/h1-10H,17H2/b9-8+

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,14,8,10,9,11,12,15,18,16,17/rA:30nCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s10;w13;s9s14;s11;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;/rC:;-.8675,.4975,0;1.7431,6.0014,0;.8675,.4975,0;1.7446,5.0014,0;2.6144,6.5027,0;-.8675,1.5027,0;3.4797,4.9989,0;2.6084,4.4976,0;.8675,1.5027,0;3.4871,6.004,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;4.3539,6.5027,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3101,6.2515,0;1.3001,.2469,0;1.3112,4.752,0;2.6137,7.0027,0;-1.3012,1.7514,0;3.9116,4.7469,0;2.1673,1.7489,0;1.3057,3.2514,0;4.3546,7.0027,0;4.7865,6.252,0;

Duplicates CHEMBL5199113

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.sdf

Formula	C₁₅H₁₂BrNO
MW	302.17
InChIKey	DRRADDVLAXIZTG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.5086
PSA	43.09
MR	78.3529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.85577
PM7_Total_Energy_ev	-2707.33722
PM7_Electronic_Energy_ev	-16759.85345
PM7_Dipole_Debye	3.11708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	289.75
PM7_COSMO_Volue_cubic_ang	310.98
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.8195537413216765
OPENEYE_Name	(~{E})-1-(3-aminophenyl)-3-(2-bromophenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2cccc(c2)N)Br
Canonical_SMILES	Nc1cccc(c1)C(=O)/C=C/c1ccccc1Br
InChI	1/C15H12BrNO/c16-14-7-2-1-4-11(14)8-9-15(18)12-5-3-6-13(17)10-12/h1-10H,17H2
InChI_3D	1S/C15H12BrNO/c16-14-7-2-1-4-11(14)8-9-15(18)12-5-3-6-13(17)10-12/h1-10H,17H2/b9-8+
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,14,8,10,9,11,12,15,18,16,17/rA:30nCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s10;w13;s9s14;s11;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;/rC:;-.8675,.4975,0;1.7431,6.0014,0;.8675,.4975,0;1.7446,5.0014,0;2.6144,6.5027,0;-.8675,1.5027,0;3.4797,4.9989,0;2.6084,4.4976,0;.8675,1.5027,0;3.4871,6.004,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;4.3539,6.5027,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3101,6.2515,0;1.3001,.2469,0;1.3112,4.752,0;2.6137,7.0027,0;-1.3012,1.7514,0;3.9116,4.7469,0;2.1673,1.7489,0;1.3057,3.2514,0;4.3546,7.0027,0;4.7865,6.252,0;
Duplicates	CHEMBL5199113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199113.sdf