CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112330_p7 (13504)

Formula C₇H₇BrN₃O

MW 229.06

InChIKey QPEGJUSNDDPOHD-JUHKHGDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 1.7146

PSA 42.32

MR 48.1417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.99243

PM7_Total_Energy_ev -2022.16876

PM7_Electronic_Energy_ev -10621.96002

PM7_Dipole_Debye 4.33033

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.602

PM7_LUMO_Energy_ev -5.442

PM7_COSMO_Area_square_ang 198.33

PM7_COSMO_Volue_cubic_ang 199.62

PM7_Electron_Affinity_ev 5.442

PM7_Ionization_Energy_ev 13.602

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -9.522

PM7_Electronigativity_ev 9.522

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 11.111333823529412

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

SMILES c1c(n2c([nH+]1)c(ncc2)OC)Br

Canonical_SMILES COc1nccn2c1[nH]cc2Br

InChI 1/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3/p+1/fC7H7BrN3O/h10H/q+1

InChI_3D 1S/C7H7BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4,10H,1H3

AuxInfo 1/1/N:7,4,5,1,2,3,6,12,9,8,10,11/F:m/rA:19nCCCCCCCN+NNOBrHHHHHHH/rB:d1;;;d4;s3;;s1d3;s4d6;s2s3s5;s6s7;s2;s1;s4;s5;s7;s7;s7;s8;/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;2.8483,-1.7939,0;

Duplicates CHEMBL112330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.sdf

Formula	C₇H₇BrN₃O
MW	229.06
InChIKey	QPEGJUSNDDPOHD-JUHKHGDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	1.7146
PSA	42.32
MR	48.1417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.99243
PM7_Total_Energy_ev	-2022.16876
PM7_Electronic_Energy_ev	-10621.96002
PM7_Dipole_Debye	4.33033
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.602
PM7_LUMO_Energy_ev	-5.442
PM7_COSMO_Area_square_ang	198.33
PM7_COSMO_Volue_cubic_ang	199.62
PM7_Electron_Affinity_ev	5.442
PM7_Ionization_Energy_ev	13.602
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-9.522
PM7_Electronigativity_ev	9.522
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	11.111333823529412
OPENEYE_Name	3-bromo-8-methoxy-imidazo[1,2-a]pyrazin-1-ium
SMILES	c1c(n2c([nH+]1)c(ncc2)OC)Br
Canonical_SMILES	COc1nccn2c1[nH]cc2Br
InChI	1/C7H6BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4H,1H3/p+1/fC7H7BrN3O/h10H/q+1
InChI_3D	1S/C7H7BrN3O/c1-12-7-6-10-4-5(8)11(6)3-2-9-7/h2-4,10H,1H3
AuxInfo	1/1/N:7,4,5,1,2,3,6,12,9,8,10,11/F:m/rA:19nCCCCCCCN+NNOBrHHHHHHH/rB:d1;;;d4;s3;;s1d3;s4d6;s2s3s5;s6s7;s2;s1;s4;s5;s7;s7;s7;s8;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL112330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112330_p7.sdf