CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109632_s0_p0_t0 (10356)

Formula C₁₀H₁₀N₄

MW 186.22

InChIKey IYISMCVOBXXKHZ-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

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 0.67

logP 2.4132

PSA 74.79

MR 57.3468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.5078

PM7_Total_Energy_ev -2106.72519

PM7_Electronic_Energy_ev -12128.02885

PM7_Dipole_Debye 5.57625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 215.44

PM7_COSMO_Volue_cubic_ang 217.65

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.38430843373494

OPENEYE_Name 1-(3-isoquinolyl)guanidine

SMILES c1ccc2cnc(cc2c1)NC(=N)N

Canonical_SMILES NC(=N)Nc1ncc2c(c1)cccc2

InChI 1/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)/f/h11,14H,12H2

InChI_3D 1S/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/rA:24nCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;;d6s9;w10;s10;s9s10;s1;s2;s3;s4;s5;s6;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;5.2125,-.017,0;3.4848,1.0014,0;5.2181,.983,0;6.0757,-.5219,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7865,1.2354,0;6.5101,-.2743,0;6.0729,-1.0219,0;4.3409,-1.0121,0;

Duplicates CHEMBL109632_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.sdf

Formula	C₁₀H₁₀N₄
MW	186.22
InChIKey	IYISMCVOBXXKHZ-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
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	0.67
logP	2.4132
PSA	74.79
MR	57.3468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.5078
PM7_Total_Energy_ev	-2106.72519
PM7_Electronic_Energy_ev	-12128.02885
PM7_Dipole_Debye	5.57625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	215.44
PM7_COSMO_Volue_cubic_ang	217.65
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.38430843373494
OPENEYE_Name	1-(3-isoquinolyl)guanidine
SMILES	c1ccc2cnc(cc2c1)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ncc2c(c1)cccc2
InChI	1/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)/f/h11,14H,12H2
InChI_3D	1S/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/rA:24nCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;;d6s9;w10;s10;s9s10;s1;s2;s3;s4;s5;s6;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;5.2125,-.017,0;3.4848,1.0014,0;5.2181,.983,0;6.0757,-.5219,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7865,1.2354,0;6.5101,-.2743,0;6.0729,-1.0219,0;4.3409,-1.0121,0;
Duplicates	CHEMBL109632_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t0.sdf