CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110358_s0_p0_t0 (11192)

Formula C₁₀H₉BrN₄

MW 265.11

InChIKey MNOJVJMERSDWQW-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 89.27979

PM7_Total_Energy_ev -2315.55222

PM7_Electronic_Energy_ev -13727.892

PM7_Dipole_Debye 5.73548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 235.37

PM7_COSMO_Volue_cubic_ang 247.31

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.6563119379949

OPENEYE_Name 1-(5-bromo-1-isoquinolyl)guanidine

SMILES c1cc2c(ccnc2NC(=N)N)c(c1)Br

Canonical_SMILES NC(=N)Nc1nccc2c1cccc2Br

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,15,12,13,11,14/E:(12,13)/F:m/rA:24nCCCCCCCCCCNNNNBrHHHHHHHHH/rB:d1;s1;;d4;s2;s4d6;d3s7;s6;;s5d9;w10;s10;s9s10;s8;s1;s2;s3;s4;s5;s12;s13;s13;s14;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;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;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;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 CHEMBL110358_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.sdf

Formula	C₁₀H₉BrN₄
MW	265.11
InChIKey	MNOJVJMERSDWQW-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	89.27979
PM7_Total_Energy_ev	-2315.55222
PM7_Electronic_Energy_ev	-13727.892
PM7_Dipole_Debye	5.73548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	235.37
PM7_COSMO_Volue_cubic_ang	247.31
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.6563119379949
OPENEYE_Name	1-(5-bromo-1-isoquinolyl)guanidine
SMILES	c1cc2c(ccnc2NC(=N)N)c(c1)Br
Canonical_SMILES	NC(=N)Nc1nccc2c1cccc2Br
InChI	1/C10H9BrN4/c11-8-3-1-2-7-6(8)4-5-14-9(7)15-10(12)13/h1-5H,(H4,12,13,14,15)/f/h12,15H,13H2
InChI_3D	1S/C10H9BrN4/c11-8-3-1-2-7-6(8)4-5-14-9(7)15-10(12)13/h1-5H,(H4,12,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,15,12,13,11,14/E:(12,13)/F:m/rA:24nCCCCCCCCCCNNNNBrHHHHHHHHH/rB:d1;s1;;d4;s2;s4d6;d3s7;s6;;s5d9;w10;s10;s9s10;s8;s1;s2;s3;s4;s5;s12;s13;s13;s14;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;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;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;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	CHEMBL110358_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110358_s0_p0_t0.sdf