CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108535_s0_p0_t0 (9134)

Formula C₁₃H₂₄N₈O

MW 308.39

InChIKey IIMJPONRZVCTFP-SLJBSXFPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 1

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.0075

PSA 173.75

MR 86.8864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.31067

PM7_Total_Energy_ev -3704.47947

PM7_Electronic_Energy_ev -28795.78694

PM7_Dipole_Debye 2.92972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev 0.746

PM7_COSMO_Area_square_ang 332.28

PM7_COSMO_Volue_cubic_ang 375.67

PM7_Electron_Affinity_ev -0.746

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -3.78

PM7_Electronigativity_ev 3.78

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 1.5784798939460893

OPENEYE_Name 2-[(~{E})-[(1~{S},3~{a}~{S},5~{E},7~{a}~{R})-5-(diaminomethylenehydrazono)-3~{a}-hydroxy-7~{a}-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyleneamino]guanidine

SMILES C1(=NN=C(N)N)CCC2(C(CCC2(C1)O)C=NN=C(N)N)C

Canonical_SMILES NC(=N/N=C/[C@H]1CC[C@]2([C@]1(C)CC/C(=NN=C(N)N)/C2)O)N

InChI 1/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/f/h14-17H2

InChI_3D 1S/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/b18-7+,19-9+/t8-,12-,13+/m1/s1

AuxInfo 1/1/N:13,8,5,7,9,6,2,10,1,4,3,11,12,20,21,18,19,15,14,17,16,22/E:(14,15)(16,17)/F:m/E:m/rA:46cCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;;s8;s2s8;s7s10;s6s9s11;s11;w1;w2;d3s14;d4s15;s3;s3;s4;s4;s12;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;1.9822,2.9156,0;-2.5974,-.5036,0;2.7512,5.4471,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.736,1.0058,0;1.736,-.0013,0;.8685,.5083,0;-.8653,-.5012,0;2.57,3.7245,0;-1.732,-.0024,0;2.1634,4.6381,0;-3.4641,-.0049,0;-2.596,-1.5036,0;3.7457,5.3425,0;2.3446,6.3607,0;2.545,.5864,0;1.4849,2.9679,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;3.1268,1.5668,0;.6198,.9421,0;1.1173,.0746,0;.4348,.2596,0;-3.4648,.4951,0;-3.8968,-.2555,0;-3.0286,-1.7542,0;-2.1626,-1.753,0;3.9491,4.8857,0;4.0397,5.7469,0;2.6385,6.7651,0;1.8473,6.413,0;2.4928,1.0837,0;

Duplicates CHEMBL108535_s0_p0_t0;CHEMBL286478_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.sdf

Formula	C₁₃H₂₄N₈O
MW	308.39
InChIKey	IIMJPONRZVCTFP-SLJBSXFPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	1
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.0075
PSA	173.75
MR	86.8864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.31067
PM7_Total_Energy_ev	-3704.47947
PM7_Electronic_Energy_ev	-28795.78694
PM7_Dipole_Debye	2.92972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	0.746
PM7_COSMO_Area_square_ang	332.28
PM7_COSMO_Volue_cubic_ang	375.67
PM7_Electron_Affinity_ev	-0.746
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-3.78
PM7_Electronigativity_ev	3.78
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	1.5784798939460893
OPENEYE_Name	2-[(~{E})-[(1~{S},3~{a}~{S},5~{E},7~{a}~{R})-5-(diaminomethylenehydrazono)-3~{a}-hydroxy-7~{a}-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyleneamino]guanidine
SMILES	C1(=NN=C(N)N)CCC2(C(CCC2(C1)O)C=NN=C(N)N)C
Canonical_SMILES	NC(=N/N=C/[C@H]1CC[C@]2([C@]1(C)CC/C(=NN=C(N)N)/C2)O)N
InChI	1/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/f/h14-17H2
InChI_3D	1S/C13H24N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,22H,2-6H2,1H3,(H4,14,15,20)(H4,16,17,21)/b18-7+,19-9+/t8-,12-,13+/m1/s1
AuxInfo	1/1/N:13,8,5,7,9,6,2,10,1,4,3,11,12,20,21,18,19,15,14,17,16,22/E:(14,15)(16,17)/F:m/E:m/rA:46cCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;;s8;s2s8;s7s10;s6s9s11;s11;w1;w2;d3s14;d4s15;s3;s3;s4;s4;s12;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;1.9822,2.9156,0;-2.5974,-.5036,0;2.7512,5.4471,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.736,1.0058,0;1.736,-.0013,0;.8685,.5083,0;-.8653,-.5012,0;2.57,3.7245,0;-1.732,-.0024,0;2.1634,4.6381,0;-3.4641,-.0049,0;-2.596,-1.5036,0;3.7457,5.3425,0;2.3446,6.3607,0;2.545,.5864,0;1.4849,2.9679,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;3.1268,1.5668,0;.6198,.9421,0;1.1173,.0746,0;.4348,.2596,0;-3.4648,.4951,0;-3.8968,-.2555,0;-3.0286,-1.7542,0;-2.1626,-1.753,0;3.9491,4.8857,0;4.0397,5.7469,0;2.6385,6.7651,0;1.8473,6.413,0;2.4928,1.0837,0;
Duplicates	CHEMBL108535_s0_p0_t0;CHEMBL286478_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p0_t0.sdf