CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195544 (2538274)

Formula C₁₇H₁₆BrNO

MW 330.22

InChIKey XPKIFTFXSQGMSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.05

logP 4.85

PSA 29.1

MR 88.0612

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.93321

PM7_Total_Energy_ev -3007.11455

PM7_Electronic_Energy_ev -19885.4504

PM7_Dipole_Debye 6.07555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 328.74

PM7_COSMO_Volue_cubic_ang 355.21

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.5854369453376207

OPENEYE_Name (~{E})-3-(2-bromophenyl)-1-[4-(ethylamino)phenyl]prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(cc2)NCC)Br

Canonical_SMILES CCNc1ccc(cc1)C(=O)/C=C/c1ccccc1Br

InChI 1/C17H16BrNO/c1-2-19-15-10-7-14(8-11-15)17(20)12-9-13-5-3-4-6-16(13)18/h3-12,19H,2H2,1H3

InChI_3D 1S/C17H16BrNO/c1-2-19-15-10-7-14(8-11-15)17(20)12-9-13-5-3-4-6-16(13)18/h3-12,19H,2H2,1H3/b12-9+

AuxInfo 1/0/N:16,17,1,2,3,8,4,5,13,6,7,14,10,9,11,12,15,20,18,19/E:(7,8)(10,11)/rA:36nCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;w13;s9s14;;s16;s11s17;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;1.7453,6.0028,0;3.4803,5.9977,0;-.8675,1.5027,0;2.6084,4.4976,0;.8675,1.5027,0;2.6143,6.508,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.8882,8.5131,0;1.7527,8.0105,0;2.6173,7.508,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;1.3123,6.2528,0;3.9148,6.2452,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;.6369,8.0808,0;1.1395,8.9453,0;.4559,8.7643,0;2.004,8.4428,0;1.5015,7.5782,0;3.051,7.7567,0;

Duplicates CHEMBL5195544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.sdf

Formula	C₁₇H₁₆BrNO
MW	330.22
InChIKey	XPKIFTFXSQGMSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.05
logP	4.85
PSA	29.1
MR	88.0612
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.93321
PM7_Total_Energy_ev	-3007.11455
PM7_Electronic_Energy_ev	-19885.4504
PM7_Dipole_Debye	6.07555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	328.74
PM7_COSMO_Volue_cubic_ang	355.21
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.5854369453376207
OPENEYE_Name	(~{E})-3-(2-bromophenyl)-1-[4-(ethylamino)phenyl]prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(cc2)NCC)Br
Canonical_SMILES	CCNc1ccc(cc1)C(=O)/C=C/c1ccccc1Br
InChI	1/C17H16BrNO/c1-2-19-15-10-7-14(8-11-15)17(20)12-9-13-5-3-4-6-16(13)18/h3-12,19H,2H2,1H3
InChI_3D	1S/C17H16BrNO/c1-2-19-15-10-7-14(8-11-15)17(20)12-9-13-5-3-4-6-16(13)18/h3-12,19H,2H2,1H3/b12-9+
AuxInfo	1/0/N:16,17,1,2,3,8,4,5,13,6,7,14,10,9,11,12,15,20,18,19/E:(7,8)(10,11)/rA:36nCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;w13;s9s14;;s16;s11s17;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7424,4.9976,0;3.4774,4.9925,0;1.7453,6.0028,0;3.4803,5.9977,0;-.8675,1.5027,0;2.6084,4.4976,0;.8675,1.5027,0;2.6143,6.508,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.8882,8.5131,0;1.7527,8.0105,0;2.6173,7.508,0;3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.309,4.7483,0;3.9093,4.7406,0;1.3123,6.2528,0;3.9148,6.2452,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;.6369,8.0808,0;1.1395,8.9453,0;.4559,8.7643,0;2.004,8.4428,0;1.5015,7.5782,0;3.051,7.7567,0;
Duplicates	CHEMBL5195544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195544.sdf