CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194576_t1 (107747)

Formula C₁₀H₉BrN₂

MW 237.1

InChIKey ASJGMUXZBSKLKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.2222

PSA 39.64

MR 59.3624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.67338

PM7_Total_Energy_ev -1943.43527

PM7_Electronic_Energy_ev -10829.37717

PM7_Dipole_Debye 5.00691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 220.55

PM7_COSMO_Volue_cubic_ang 229.69

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.5893645210494203

OPENEYE_Name 2-(6-bromo-1~{H}-indol-3-yl)ethanimine

SMILES c1cc(cc2c1c(c[nH]2)CC=N)Br

Canonical_SMILES N=CCc1c[nH]c2c1ccc(c2)Br

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

InChI_3D 1S/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,4-6,12-13H,3H2/b12-4+

AuxInfo 1/0/N:2,1,9,10,3,4,6,8,5,7,13,12,11/rA:22nCCCCCCCCCCNNBrHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;s9;s4s7;w10;s8;s1;s2;s3;s4;s9;s9;s10;s11;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;3.3117,-2.2146,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.9772,-2.5862,0;2.8483,1.7924,0;4.4444,-2.8981,0;

Duplicates ChEBI194576_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.sdf

Formula	C₁₀H₉BrN₂
MW	237.1
InChIKey	ASJGMUXZBSKLKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.2222
PSA	39.64
MR	59.3624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.67338
PM7_Total_Energy_ev	-1943.43527
PM7_Electronic_Energy_ev	-10829.37717
PM7_Dipole_Debye	5.00691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	220.55
PM7_COSMO_Volue_cubic_ang	229.69
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.5893645210494203
OPENEYE_Name	2-(6-bromo-1~{H}-indol-3-yl)ethanimine
SMILES	c1cc(cc2c1c(c[nH]2)CC=N)Br
Canonical_SMILES	N=CCc1c[nH]c2c1ccc(c2)Br
InChI	1/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,4-6,12-13H,3H2
InChI_3D	1S/C10H9BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,4-6,12-13H,3H2/b12-4+
AuxInfo	1/0/N:2,1,9,10,3,4,6,8,5,7,13,12,11/rA:22nCCCCCCCCCCNNBrHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;s6;s9;s4s7;w10;s8;s1;s2;s3;s4;s9;s9;s10;s11;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;3.3117,-2.2146,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.9772,-2.5862,0;2.8483,1.7924,0;4.4444,-2.8981,0;
Duplicates	ChEBI194576_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194576_t1.sdf