CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190281_m2 (2532473)

Formula C₁₆H₁₃BrN₃

MW 327.2

InChIKey YMJVZUMVRBBNTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 3.6055

PSA 21.4

MR 85.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.04951

PM7_Total_Energy_ev -2912.56847

PM7_Electronic_Energy_ev -21017.75871

PM7_Dipole_Debye 8.95053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.281

PM7_LUMO_Energy_ev -5.81

PM7_COSMO_Area_square_ang 291.9

PM7_COSMO_Volue_cubic_ang 327.19

PM7_Electron_Affinity_ev 5.81

PM7_Ionization_Energy_ev 12.281

PM7_Energy_Gap_ev 6.471

PM7_Global_Hardness_ev 3.2355

PM7_Global_Softness_ev 0.3090712409210323

PM7_Chemical_Potential_ev -9.0455

PM7_Electronigativity_ev 9.0455

PM7_Back_Donation_Energy_ev -0.808875

PM7_Electrophilicity_ev 12.64426985782723

OPENEYE_Name 3-bromo-15,16-dimethyl-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

SMILES c1cc2c3ccc(n3c4cc(c(cc4[n+]2nc1)C)C)Br

Canonical_SMILES Cc1cc2c(cc1C)[n+]1ncccc1c1n2c(Br)cc1

InChI 1/C16H13BrN3/c1-10-8-14-15(9-11(10)2)20-13(4-3-7-18-20)12-5-6-16(17)19(12)14/h3-9H,1-2H3/q+1

InChI_3D 1S/C16H13BrN3/c1-10-8-14-15(9-11(10)2)20-13(4-3-7-18-20)12-5-6-16(17)19(12)14/h3-9H,1-2H3/q+1

AuxInfo 1/0/N:15,16,1,3,2,4,7,5,6,8,9,12,13,10,11,14,20,17,18,19/CRV:20+1/rA:33nCCCCCCCCCCCCCCCCNNN+BrHHHHHHHHHHHHH/rB:;d1;s2;;;s1;d5;d6s8;s5;s6d10;d2;s3s12;d4;s8;s9;d7;s10s12s14;s11d13s17;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:.0016,1.0152,0;2.62,2.5278,0;.88,1.516,0;4.38,2.5278,0;4.367,-.5035,0;2.628,-1.5092,0;;4.3708,-1.505,0;3.4983,-2.0124,0;3.5001,-.0049,0;2.6286,-.506,0;2.6236,1.5132,0;1.751,1.0068,0;4.38,1.5116,0;5.2386,-2.002,0;3.4996,-3.0124,0;.8719,-.5045,0;3.5,1.0035,0;1.7445,-.0045,0;5.246,1.0116,0;-.4305,1.2667,0;2.2658,2.8807,0;.8827,2.016,0;4.7336,2.8814,0;4.7993,-.2523,0;2.1948,-1.7589,0;-.4333,-.2495,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;

Duplicates CHEMBL5190281_m2;CHEMBL5222108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.sdf

Formula	C₁₆H₁₃BrN₃
MW	327.2
InChIKey	YMJVZUMVRBBNTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	3.6055
PSA	21.4
MR	85.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.04951
PM7_Total_Energy_ev	-2912.56847
PM7_Electronic_Energy_ev	-21017.75871
PM7_Dipole_Debye	8.95053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.281
PM7_LUMO_Energy_ev	-5.81
PM7_COSMO_Area_square_ang	291.9
PM7_COSMO_Volue_cubic_ang	327.19
PM7_Electron_Affinity_ev	5.81
PM7_Ionization_Energy_ev	12.281
PM7_Energy_Gap_ev	6.471
PM7_Global_Hardness_ev	3.2355
PM7_Global_Softness_ev	0.3090712409210323
PM7_Chemical_Potential_ev	-9.0455
PM7_Electronigativity_ev	9.0455
PM7_Back_Donation_Energy_ev	-0.808875
PM7_Electrophilicity_ev	12.64426985782723
OPENEYE_Name	3-bromo-15,16-dimethyl-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	c1cc2c3ccc(n3c4cc(c(cc4[n+]2nc1)C)C)Br
Canonical_SMILES	Cc1cc2c(cc1C)[n+]1ncccc1c1n2c(Br)cc1
InChI	1/C16H13BrN3/c1-10-8-14-15(9-11(10)2)20-13(4-3-7-18-20)12-5-6-16(17)19(12)14/h3-9H,1-2H3/q+1
InChI_3D	1S/C16H13BrN3/c1-10-8-14-15(9-11(10)2)20-13(4-3-7-18-20)12-5-6-16(17)19(12)14/h3-9H,1-2H3/q+1
AuxInfo	1/0/N:15,16,1,3,2,4,7,5,6,8,9,12,13,10,11,14,20,17,18,19/CRV:20+1/rA:33nCCCCCCCCCCCCCCCCNNN+BrHHHHHHHHHHHHH/rB:;d1;s2;;;s1;d5;d6s8;s5;s6d10;d2;s3s12;d4;s8;s9;d7;s10s12s14;s11d13s17;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:.0016,1.0152,0;2.62,2.5278,0;.88,1.516,0;4.38,2.5278,0;4.367,-.5035,0;2.628,-1.5092,0;;4.3708,-1.505,0;3.4983,-2.0124,0;3.5001,-.0049,0;2.6286,-.506,0;2.6236,1.5132,0;1.751,1.0068,0;4.38,1.5116,0;5.2386,-2.002,0;3.4996,-3.0124,0;.8719,-.5045,0;3.5,1.0035,0;1.7445,-.0045,0;5.246,1.0116,0;-.4305,1.2667,0;2.2658,2.8807,0;.8827,2.016,0;4.7336,2.8814,0;4.7993,-.2523,0;2.1948,-1.7589,0;-.4333,-.2495,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;
Duplicates	CHEMBL5190281_m2;CHEMBL5222108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190281_m2.sdf