CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3175_p7 (1075)

Formula C₁₁H₁₁BrN₅

MW 293.15

InChIKey XYLJNLCSTIOKRM-DYDWNCAGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.815

PSA 73.69

MR 78.7341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.87787

PM7_Total_Energy_ev -2645.06689

PM7_Electronic_Energy_ev -16883.5805

PM7_Dipole_Debye 12.49893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.38

PM7_LUMO_Energy_ev -4.832

PM7_COSMO_Area_square_ang 259.44

PM7_COSMO_Volue_cubic_ang 274.91

PM7_Electron_Affinity_ev 4.832

PM7_Ionization_Energy_ev 12.38

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -8.606

PM7_Electronigativity_ev 8.606

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 9.812299417064123

OPENEYE_Name 5-bromo-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)quinoxalin-6-amine

SMILES c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3

Canonical_SMILES Brc1c(ccc2c1nccn2)NC1=[NH]CCN1

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)/p+1/fC11H11BrN5/h15-17H/q+1

InChI_3D 1S/C11H11BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4,15-17H,5-6H2

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:m/E:m/rA:28nCCCCCCCCCCCNNN+NNBrHHHHHHHHHHH/rB:d1;;d3;s1;s5;s2;s6d7;;;s10;s3d5;s4d6;d9s10;s9s11;s7s9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;s14;/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;-1.732,-1.0082,0;-2.8187,.1958,0;-3.3163,-.6716,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.8391,-.0123,0;-2.6495,-1.4171,0;-.8653,-1.5069,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.6646,.6715,0;-3.2758,.3984,0;-3.721,-.378,0;-3.6513,-1.0427,0;-2.7541,-1.9061,0;-.8646,-2.0069,0;-1.468,.3228,0;

Duplicates ChEBI3175_p7;ChEBI51157_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.sdf

Formula	C₁₁H₁₁BrN₅
MW	293.15
InChIKey	XYLJNLCSTIOKRM-DYDWNCAGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.815
PSA	73.69
MR	78.7341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.87787
PM7_Total_Energy_ev	-2645.06689
PM7_Electronic_Energy_ev	-16883.5805
PM7_Dipole_Debye	12.49893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.38
PM7_LUMO_Energy_ev	-4.832
PM7_COSMO_Area_square_ang	259.44
PM7_COSMO_Volue_cubic_ang	274.91
PM7_Electron_Affinity_ev	4.832
PM7_Ionization_Energy_ev	12.38
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-8.606
PM7_Electronigativity_ev	8.606
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	9.812299417064123
OPENEYE_Name	5-bromo-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)quinoxalin-6-amine
SMILES	c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3
Canonical_SMILES	Brc1c(ccc2c1nccn2)NC1=[NH]CCN1
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)/p+1/fC11H11BrN5/h15-17H/q+1
InChI_3D	1S/C11H11BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4,15-17H,5-6H2
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:m/E:m/rA:28nCCCCCCCCCCCNNN+NNBrHHHHHHHHHHH/rB:d1;;d3;s1;s5;s2;s6d7;;;s10;s3d5;s4d6;d9s10;s9s11;s7s9;s8;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;s14;/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;-1.732,-1.0082,0;-2.8187,.1958,0;-3.3163,-.6716,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.8391,-.0123,0;-2.6495,-1.4171,0;-.8653,-1.5069,0;.8676,-2.5035,0;.8679,1.0078,0;-.4337,.2487,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.6646,.6715,0;-3.2758,.3984,0;-3.721,-.378,0;-3.6513,-1.0427,0;-2.7541,-1.9061,0;-.8646,-2.0069,0;-1.468,.3228,0;
Duplicates	ChEBI3175_p7;ChEBI51157_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3175_p7.sdf