CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106960_p7 (7394)

Formula C₁₄H₁₇BrN

MW 279.2

InChIKey CEBVLYAEGCVTFY-GYWDMOQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8763

PSA 4.44

MR 78.2607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.8831

PM7_Total_Energy_ev -2350.28252

PM7_Electronic_Energy_ev -15148.53967

PM7_Dipole_Debye 25.44391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.469

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 283.53

PM7_COSMO_Volue_cubic_ang 302.46

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 11.469

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -7.7335

PM7_Electronigativity_ev 7.7335

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 8.005223162896533

OPENEYE_Name (1~{R})-4-[(~{E})-2-(3-bromophenyl)vinyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1cc(cc(c1)Br)C=CC2=CC[NH+](CC2)C

Canonical_SMILES C[N@@H+]1CCC(=CC1)/C=C/c1cccc(c1)Br

InChI 1/C14H16BrN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-7,11H,8-10H2,1H3/p+1/fC14H17BrN/h16H/q+1

InChI_3D 1S/C14H16BrN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-7,11H,8-10H2,1H3/p+1/b6-5+

AuxInfo 1/1/N:14,1,2,3,10,9,7,12,11,13,4,8,5,6,16,15/F:m/rA:33cCCCCCCCCCCCCCCN+BrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s8w9;s7;s8;s12;;s11s13s14;s6;s1;s2;s3;s4;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;/rC:1.7357,-4.0013,0;1.7314,-3.0013,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;-.0082,-4.009,0;-.8675,.4975,0;;.866,-1.5,0;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-.8735,-4.5103,0;2.1694,-4.25,0;2.164,-2.7506,0;.8681,-5.0052,0;-.4364,-2.7532,0;-1.3001,.2469,0;1.299,-1.25,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL106960_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.sdf

Formula	C₁₄H₁₇BrN
MW	279.2
InChIKey	CEBVLYAEGCVTFY-GYWDMOQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8763
PSA	4.44
MR	78.2607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.8831
PM7_Total_Energy_ev	-2350.28252
PM7_Electronic_Energy_ev	-15148.53967
PM7_Dipole_Debye	25.44391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.469
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	283.53
PM7_COSMO_Volue_cubic_ang	302.46
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	11.469
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-7.7335
PM7_Electronigativity_ev	7.7335
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	8.005223162896533
OPENEYE_Name	(1~{R})-4-[(~{E})-2-(3-bromophenyl)vinyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1cc(cc(c1)Br)C=CC2=CC[NH+](CC2)C
Canonical_SMILES	C[N@@H+]1CCC(=CC1)/C=C/c1cccc(c1)Br
InChI	1/C14H16BrN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-7,11H,8-10H2,1H3/p+1/fC14H17BrN/h16H/q+1
InChI_3D	1S/C14H16BrN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-7,11H,8-10H2,1H3/p+1/b6-5+
AuxInfo	1/1/N:14,1,2,3,10,9,7,12,11,13,4,8,5,6,16,15/F:m/rA:33cCCCCCCCCCCCCCCN+BrHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s5;s8w9;s7;s8;s12;;s11s13s14;s6;s1;s2;s3;s4;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;/rC:1.7357,-4.0013,0;1.7314,-3.0013,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;-.0082,-4.009,0;-.8675,.4975,0;;.866,-1.5,0;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-.8735,-4.5103,0;2.1694,-4.25,0;2.164,-2.7506,0;.8681,-5.0052,0;-.4364,-2.7532,0;-1.3001,.2469,0;1.299,-1.25,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL106960_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106960_p7.sdf