CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34514 (11026)

Formula C₁₂H₈Br₂N₂O

MW 356.02

InChIKey BFWFPORISPXHAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.9571

PSA 38.05

MR 75.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.83954

PM7_Total_Energy_ev -2693.29453

PM7_Electronic_Energy_ev -16764.76537

PM7_Dipole_Debye 4.34053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 258.79

PM7_COSMO_Volue_cubic_ang 286.64

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.337754607977992

OPENEYE_Name 5,7-dibromo-9-methyl-pyrido[3,4-b]indol-6-ol

SMILES c1cncc2c1c3c(n2C)cc(c(c3Br)O)Br

Canonical_SMILES Brc1cc2c(c(c1O)Br)c1c(n2C)cncc1

InChI 1/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3

InChI_3D 1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3

AuxInfo 1/0/N:12,1,3,2,4,5,10,7,8,6,11,9,16,17,13,14,15/rA:25nCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:;d1;;s1;s5;d2s6;s4d5;;s2d9;d6s9;;s3d4;s7s8s12;s9;s10;s11;s1;s2;s3;s4;s12;s12;s12;s15;/rC:3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;3.9487,1.7045,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;;-.3143,.9606,0;.9816,-.2059,0;2.1537,3.8393,0;4.6201,.9615,0;2.1552,2.0893,0;-.6674,-.7447,0;-1.2925,1.1683,0;1.2921,-1.1565,0;3.1701,-.6804,0;.2068,2.1833,0;4.6438,-.3705,0;4.1029,2.1801,0;1.6537,3.8389,0;2.6537,3.8397,0;2.1533,4.3393,0;-.5117,-1.2199,0;

Duplicates ChEBI34514

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.sdf

Formula	C₁₂H₈Br₂N₂O
MW	356.02
InChIKey	BFWFPORISPXHAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.9571
PSA	38.05
MR	75.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.83954
PM7_Total_Energy_ev	-2693.29453
PM7_Electronic_Energy_ev	-16764.76537
PM7_Dipole_Debye	4.34053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	258.79
PM7_COSMO_Volue_cubic_ang	286.64
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.337754607977992
OPENEYE_Name	5,7-dibromo-9-methyl-pyrido[3,4-b]indol-6-ol
SMILES	c1cncc2c1c3c(n2C)cc(c(c3Br)O)Br
Canonical_SMILES	Brc1cc2c(c(c1O)Br)c1c(n2C)cncc1
InChI	1/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3
InChI_3D	1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3
AuxInfo	1/0/N:12,1,3,2,4,5,10,7,8,6,11,9,16,17,13,14,15/rA:25nCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:;d1;;s1;s5;d2s6;s4d5;;s2d9;d6s9;;s3d4;s7s8s12;s9;s10;s11;s1;s2;s3;s4;s12;s12;s12;s15;/rC:3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;3.9487,1.7045,0;2.6563,.5419,0;1.6513,.5386,0;1.3429,1.4971,0;2.9705,1.497,0;;-.3143,.9606,0;.9816,-.2059,0;2.1537,3.8393,0;4.6201,.9615,0;2.1552,2.0893,0;-.6674,-.7447,0;-1.2925,1.1683,0;1.2921,-1.1565,0;3.1701,-.6804,0;.2068,2.1833,0;4.6438,-.3705,0;4.1029,2.1801,0;1.6537,3.8389,0;2.6537,3.8397,0;2.1533,4.3393,0;-.5117,-1.2199,0;
Duplicates	ChEBI34514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34514.sdf