CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188610_p7 (102916)

Formula C₁₆H₂₂BrN₂

MW 322.27

InChIKey GQHSCJUTJKLZPX-SPYJXTDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.1297

PSA 32.4

MR 88.2411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.38677

PM7_Total_Energy_ev -2849.9412

PM7_Electronic_Energy_ev -21687.71992

PM7_Dipole_Debye 20.84835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 320.93

PM7_COSMO_Volue_cubic_ang 369.97

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -7.4725

PM7_Electronigativity_ev 7.4725

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 7.698642802978078

OPENEYE_Name 2-[6-bromo-2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]ethyl-methyl-ammonium

SMILES c1cc(cc2c1c(c([nH]2)C(C=C)(C)C)CC[NH2+]C)Br

Canonical_SMILES C[NH2+]CCc1c2ccc(cc2[nH]c1C(C=C)(C)C)Br

InChI 1/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3/p+1/fC16H22BrN2/h18H/q+1

InChI_3D 1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3/p+1

AuxInfo 1/1/N:9,11,12,13,10,2,1,14,15,3,7,4,5,6,8,16,19,18,17/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;;;s5;s14;s8s10s11s12;s6s8;s13s15;s7;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.5359,-.3635,0;6.0358,.5025,0;5.0357,1.5024,0;5.0359,-.4976,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates ChEBI188610_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.sdf

Formula	C₁₆H₂₂BrN₂
MW	322.27
InChIKey	GQHSCJUTJKLZPX-SPYJXTDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.1297
PSA	32.4
MR	88.2411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.38677
PM7_Total_Energy_ev	-2849.9412
PM7_Electronic_Energy_ev	-21687.71992
PM7_Dipole_Debye	20.84835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	320.93
PM7_COSMO_Volue_cubic_ang	369.97
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-7.4725
PM7_Electronigativity_ev	7.4725
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	7.698642802978078
OPENEYE_Name	2-[6-bromo-2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]ethyl-methyl-ammonium
SMILES	c1cc(cc2c1c(c([nH]2)C(C=C)(C)C)CC[NH2+]C)Br
Canonical_SMILES	C[NH2+]CCc1c2ccc(cc2[nH]c1C(C=C)(C)C)Br
InChI	1/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3/p+1/fC16H22BrN2/h18H/q+1
InChI_3D	1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3/p+1
AuxInfo	1/1/N:9,11,12,13,10,2,1,14,15,3,7,4,5,6,8,16,19,18,17/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;d9;;;;s5;s14;s8s10s11s12;s6s8;s13s15;s7;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s18;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.5359,-.3635,0;6.0358,.5025,0;5.0357,1.5024,0;5.0359,-.4976,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;6.2859,-.7966,0;7.0359,-.3635,0;6.2858,.9355,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	ChEBI188610_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188610_p7.sdf