CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112330_p0 (13503)

Formula C₇H₆BrN₃O

MW 228.05

InChIKey QPEGJUSNDDPOHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.5004

PSA 39.42

MR 47.179

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.12632

PM7_Total_Energy_ev -2015.30417

PM7_Electronic_Energy_ev -10333.39827

PM7_Dipole_Debye 2.73882

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 197.01

PM7_COSMO_Volue_cubic_ang 197.3

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 3.066029871645274

OPENEYE_Name 3-bromo-8-methoxy-imidazo[1,2-a]pyrazine

SMILES c1c(n2c(n1)c(ncc2)OC)Br

Canonical_SMILES COc1nccn2c1ncc2Br

InChI 1/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3

InChI_3D 1S/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3

AuxInfo 1/0/N:7,4,5,1,2,3,6,12,9,8,10,11/rA:18nCCCCCCCNNNOBrHHHHHH/rB:d1;;;d4;s3;;s1d3;s4d6;s2s3s5;s6s7;s2;s1;s4;s5;s7;s7;s7;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.0028,1.262,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;

Duplicates CHEMBL112330_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.sdf

Formula	C₇H₆BrN₃O
MW	228.05
InChIKey	QPEGJUSNDDPOHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.5004
PSA	39.42
MR	47.179
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.12632
PM7_Total_Energy_ev	-2015.30417
PM7_Electronic_Energy_ev	-10333.39827
PM7_Dipole_Debye	2.73882
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	197.01
PM7_COSMO_Volue_cubic_ang	197.3
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	3.066029871645274
OPENEYE_Name	3-bromo-8-methoxy-imidazo[1,2-a]pyrazine
SMILES	c1c(n2c(n1)c(ncc2)OC)Br
Canonical_SMILES	COc1nccn2c1ncc2Br
InChI	1/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3
InChI_3D	1S/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3
AuxInfo	1/0/N:7,4,5,1,2,3,6,12,9,8,10,11/rA:18nCCCCCCCNNNOBrHHHHHH/rB:d1;;;d4;s3;;s1d3;s4d6;s2s3s5;s6s7;s2;s1;s4;s5;s7;s7;s7;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.0028,1.262,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;
Duplicates	CHEMBL112330_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p0.sdf