CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107871_s0_p0_t0 (8422)

Formula C₁₀H₉BrN₄

MW 265.11

InChIKey RRHSLWBXSDALEF-DIMBBJHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.1757

PSA 74.79

MR 65.0468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.01815

PM7_Total_Energy_ev -2315.61441

PM7_Electronic_Energy_ev -13647.11172

PM7_Dipole_Debye 4.40638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 237.63

PM7_COSMO_Volue_cubic_ang 247.7

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 3.668940678528748

OPENEYE_Name 1-(6-bromo-1-isoquinolyl)guanidine

SMILES c1cc(cc2c1c(ncc2)NC(=N)N)Br

Canonical_SMILES NC(=N)Nc1nccc2c1ccc(c2)Br

InChI 1/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)/f/h12,15H,13H2

InChI_3D 1S/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)

AuxInfo 1/1/N:2,1,3,5,4,7,8,6,9,10,15,12,13,11,14/E:(12,13)/F:m/rA:24nCCCCCCCCCCNNNNBrHHHHHHHHH/rB:d1;;;d3;s1;s3s4d6;s2d4;s6;;s5d9;w10;s10;s9s10;s8;s1;s2;s3;s4;s5;s12;s13;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;4.346,2.0075,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL107871_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.sdf

Formula	C₁₀H₉BrN₄
MW	265.11
InChIKey	RRHSLWBXSDALEF-DIMBBJHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.1757
PSA	74.79
MR	65.0468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.01815
PM7_Total_Energy_ev	-2315.61441
PM7_Electronic_Energy_ev	-13647.11172
PM7_Dipole_Debye	4.40638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	237.63
PM7_COSMO_Volue_cubic_ang	247.7
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	3.668940678528748
OPENEYE_Name	1-(6-bromo-1-isoquinolyl)guanidine
SMILES	c1cc(cc2c1c(ncc2)NC(=N)N)Br
Canonical_SMILES	NC(=N)Nc1nccc2c1ccc(c2)Br
InChI	1/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)/f/h12,15H,13H2
InChI_3D	1S/C10H9BrN4/c11-7-1-2-8-6(5-7)3-4-14-9(8)15-10(12)13/h1-5H,(H4,12,13,14,15)
AuxInfo	1/1/N:2,1,3,5,4,7,8,6,9,10,15,12,13,11,14/E:(12,13)/F:m/rA:24nCCCCCCCCCCNNNNBrHHHHHHHHH/rB:d1;;;d3;s1;s3s4d6;s2d4;s6;;s5d9;w10;s10;s9s10;s8;s1;s2;s3;s4;s5;s12;s13;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;4.346,2.0075,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL107871_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107871_s0_p0_t0.sdf