CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194576_t0 (107746)

Formula C₁₀H₁₀BrN₂

MW 238.11

InChIKey DIOLJGWLODLBAN-PPXSDNQFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.143

PSA 43.43

MR 60.0548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.85069

PM7_Total_Energy_ev -1950.43233

PM7_Electronic_Energy_ev -10901.61541

PM7_Dipole_Debye 23.53159

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -4.424

PM7_COSMO_Area_square_ang 225.15

PM7_COSMO_Volue_cubic_ang 226.13

PM7_Electron_Affinity_ev 4.424

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -8.0505

PM7_Electronigativity_ev 8.0505

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 8.935688715014477

OPENEYE_Name [(~{E})-2-(6-bromo-1~{H}-indol-3-yl)vinyl]ammonium

SMILES c1cc(cc2c1c(c[nH]2)C=C[NH3+])Br

Canonical_SMILES [NH3+]/C=C/c1c[nH]c2c1ccc(c2)Br

InChI 1/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-6,13H,12H2/p+1/fC10H10BrN2/h12H/q+1

InChI_3D 1S/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-6,13H,12H2/p+1/b4-3+

AuxInfo 1/1/N:2,1,9,10,3,4,6,8,5,7,13,12,11/F:m/rA:23nCCCCCCCCCCNN+BrHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;w9;s4s7;s10;s8;s1;s2;s3;s4;s9;s10;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;2.8483,1.7924,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;

Duplicates ChEBI194576_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.sdf

Formula	C₁₀H₁₀BrN₂
MW	238.11
InChIKey	DIOLJGWLODLBAN-PPXSDNQFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.143
PSA	43.43
MR	60.0548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.85069
PM7_Total_Energy_ev	-1950.43233
PM7_Electronic_Energy_ev	-10901.61541
PM7_Dipole_Debye	23.53159
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-4.424
PM7_COSMO_Area_square_ang	225.15
PM7_COSMO_Volue_cubic_ang	226.13
PM7_Electron_Affinity_ev	4.424
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-8.0505
PM7_Electronigativity_ev	8.0505
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	8.935688715014477
OPENEYE_Name	[(~{E})-2-(6-bromo-1~{H}-indol-3-yl)vinyl]ammonium
SMILES	c1cc(cc2c1c(c[nH]2)C=C[NH3+])Br
Canonical_SMILES	[NH3+]/C=C/c1c[nH]c2c1ccc(c2)Br
InChI	1/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-6,13H,12H2/p+1/fC10H10BrN2/h12H/q+1
InChI_3D	1S/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-6,13H,12H2/p+1/b4-3+
AuxInfo	1/1/N:2,1,9,10,3,4,6,8,5,7,13,12,11/F:m/rA:23nCCCCCCCCCCNN+BrHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;w9;s4s7;s10;s8;s1;s2;s3;s4;s9;s10;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;2.8483,1.7924,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;
Duplicates	ChEBI194576_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t0.sdf