CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112383_p7 (13572)

Formula C₈H₁₀BrN₄O

MW 258.1

InChIKey CWUARLQLCAXMCJ-VYASLDKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

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 1.44

logP 1.313

PSA 65.35

MR 57.0832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.92568

PM7_Total_Energy_ev -2372.24687

PM7_Electronic_Energy_ev -13803.90976

PM7_Dipole_Debye 11.67745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.699

PM7_LUMO_Energy_ev -5.042

PM7_COSMO_Area_square_ang 229.48

PM7_COSMO_Volue_cubic_ang 236.06

PM7_Electron_Affinity_ev 5.042

PM7_Ionization_Energy_ev 12.699

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -8.8705

PM7_Electronigativity_ev 8.8705

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 10.276318434112577

OPENEYE_Name [6-bromo-8-(methylamino)imidazo[1,2-a]pyrazin-1-ium-3-yl]methanol

SMILES c1c(n2c([nH+]1)c(nc(c2)Br)NC)CO

Canonical_SMILES CNc1nc(Br)cn2c1[nH]cc2CO

InChI 1/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)/p+1/fC8H10BrN4O/h10-11H/q+1

InChI_3D 1S/C8H10BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,11,14H,4H2,1H3,(H,10,12)

AuxInfo 1/1/N:7,1,4,8,2,6,5,3,14,12,9,10,11,13/F:m/rA:24nCCCCCCCCN+NNNOBrHHHHHHHHHH/rB:d1;;;s3;d4;;s2;s1d3;d5s6;s2s3s4;s5s7;s8;s6;s1;s4;s7;s7;s7;s8;s8;s12;s13;s9;/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;3.0028,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.3119,2.2131,0;-.8675,.4975,0;3.7858,-.5036,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;2.5273,1.4166,0;3.4784,1.1075,0;.4343,-2.7535,0;2.9773,2.5847,0;2.8483,-1.7939,0;

Duplicates CHEMBL112383_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.sdf

Formula	C₈H₁₀BrN₄O
MW	258.1
InChIKey	CWUARLQLCAXMCJ-VYASLDKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
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	1.44
logP	1.313
PSA	65.35
MR	57.0832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.92568
PM7_Total_Energy_ev	-2372.24687
PM7_Electronic_Energy_ev	-13803.90976
PM7_Dipole_Debye	11.67745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.699
PM7_LUMO_Energy_ev	-5.042
PM7_COSMO_Area_square_ang	229.48
PM7_COSMO_Volue_cubic_ang	236.06
PM7_Electron_Affinity_ev	5.042
PM7_Ionization_Energy_ev	12.699
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-8.8705
PM7_Electronigativity_ev	8.8705
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	10.276318434112577
OPENEYE_Name	[6-bromo-8-(methylamino)imidazo[1,2-a]pyrazin-1-ium-3-yl]methanol
SMILES	c1c(n2c([nH+]1)c(nc(c2)Br)NC)CO
Canonical_SMILES	CNc1nc(Br)cn2c1[nH]cc2CO
InChI	1/C8H9BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,14H,4H2,1H3,(H,10,12)/p+1/fC8H10BrN4O/h10-11H/q+1
InChI_3D	1S/C8H10BrN4O/c1-10-7-8-11-2-5(4-14)13(8)3-6(9)12-7/h2-3,11,14H,4H2,1H3,(H,10,12)
AuxInfo	1/1/N:7,1,4,8,2,6,5,3,14,12,9,10,11,13/F:m/rA:24nCCCCCCCCN+NNNOBrHHHHHHHHHH/rB:d1;;;s3;d4;;s2;s1d3;d5s6;s2s3s4;s5s7;s8;s6;s1;s4;s7;s7;s7;s8;s8;s12;s13;s9;/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;3.0028,1.262,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;3.3119,2.2131,0;-.8675,.4975,0;3.7858,-.5036,0;.868,1.0079,0;1.9834,-2.5713,0;1.4829,-3.4371,0;2.1661,-3.2544,0;2.5273,1.4166,0;3.4784,1.1075,0;.4343,-2.7535,0;2.9773,2.5847,0;2.8483,-1.7939,0;
Duplicates	CHEMBL112383_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112383_p7.sdf