CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3175_p0 (1074)

Formula C₁₁H₁₀BrN₅

MW 292.14

InChIKey XYLJNLCSTIOKRM-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.6008

PSA 62.2

MR 77.7714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.12401

PM7_Total_Energy_ev -2637.51813

PM7_Electronic_Energy_ev -16511.10122

PM7_Dipole_Debye 3.67214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 258.04

PM7_COSMO_Volue_cubic_ang 273.21

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.739972337482711

OPENEYE_Name 5-bromo-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine

SMILES c1cc(c(c2c1nccn2)Br)NC3=NCCN3

Canonical_SMILES Brc1c(ccc2c1nccn2)NC1=NCCN1

InChI 1/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/f/h15,17H

InChI_3D 1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

AuxInfo 1/1/N:2,1,3,4,10,11,7,5,8,6,9,17,12,13,14,15,16/E:(5,6)(15,16)/F:2,1,3,4,11,10,7,5,8,6,9,17,12,13,15,14,16/rA:27nCCCCCCCCCCCNNNNNBrHHHHHHHHHH/rB:d1;;d3;s1;s5;s2;s6d7;;;s10;s3d5;s4d6;d9s10;s9s11;s7s9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;/rC:.8679,.5078,0;;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,-1.5035,0;-.8639,-2.5069,0;-.3601,-4.0485,0;-1.3601,-4.0486,0;2.6012,.5067,0;2.6038,-1.5046,0;-.0533,-3.0953,0;-1.6751,-3.0993,0;-.8653,-1.5069,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9064,.2523,0;3.9078,-1.2536,0;.1292,-4.1516,0;-.4119,-4.5458,0;-1.3068,-4.5458,0;-1.8488,-4.1546,0;-2.1513,-2.9468,0;-1.2987,-1.2575,0;

Duplicates ChEBI3175_p0;ChEBI51157_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.sdf

Formula	C₁₁H₁₀BrN₅
MW	292.14
InChIKey	XYLJNLCSTIOKRM-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.6008
PSA	62.2
MR	77.7714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.12401
PM7_Total_Energy_ev	-2637.51813
PM7_Electronic_Energy_ev	-16511.10122
PM7_Dipole_Debye	3.67214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	258.04
PM7_COSMO_Volue_cubic_ang	273.21
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.739972337482711
OPENEYE_Name	5-bromo-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine
SMILES	c1cc(c(c2c1nccn2)Br)NC3=NCCN3
Canonical_SMILES	Brc1c(ccc2c1nccn2)NC1=NCCN1
InChI	1/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/f/h15,17H
InChI_3D	1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
AuxInfo	1/1/N:2,1,3,4,10,11,7,5,8,6,9,17,12,13,14,15,16/E:(5,6)(15,16)/F:2,1,3,4,11,10,7,5,8,6,9,17,12,13,15,14,16/rA:27nCCCCCCCCCCCNNNNNBrHHHHHHHHHH/rB:d1;;d3;s1;s5;s2;s6d7;;;s10;s3d5;s4d6;d9s10;s9s11;s7s9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;/rC:.8679,.5078,0;;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,-1.5035,0;-.8639,-2.5069,0;-.3601,-4.0485,0;-1.3601,-4.0486,0;2.6012,.5067,0;2.6038,-1.5046,0;-.0533,-3.0953,0;-1.6751,-3.0993,0;-.8653,-1.5069,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9064,.2523,0;3.9078,-1.2536,0;.1292,-4.1516,0;-.4119,-4.5458,0;-1.3068,-4.5458,0;-1.8488,-4.1546,0;-2.1513,-2.9468,0;-1.2987,-1.2575,0;
Duplicates	ChEBI3175_p0;ChEBI51157_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p0.sdf