CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108535_s0_p7_t0 (9135)

Formula C₁₃H₂₆N₈O

MW 310.4

InChIKey IIMJPONRZVCTFP-CDHBSFQMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 1

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 2.4359

PSA 196.73

MR 88.8118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.05626

PM7_Total_Energy_ev -3717.64986

PM7_Electronic_Energy_ev -29366.06966

PM7_Dipole_Debye 10.60488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.002

PM7_LUMO_Energy_ev -6.173

PM7_COSMO_Area_square_ang 341.82

PM7_COSMO_Volue_cubic_ang 382.74

PM7_Electron_Affinity_ev 6.173

PM7_Ionization_Energy_ev 15.002

PM7_Energy_Gap_ev 8.829

PM7_Global_Hardness_ev 4.4145

PM7_Global_Softness_ev 0.22652622041001247

PM7_Chemical_Potential_ev -10.5875

PM7_Electronigativity_ev 10.5875

PM7_Back_Donation_Energy_ev -1.103625

PM7_Electrophilicity_ev 12.696246035791143

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

SMILES C1(=N[NH+]=C(N)N)CCC2(C(CCC2(C1)O)C=N[NH+]=C(N)N)C

Canonical_SMILES NC(=[NH]/N=C/[C@H]1CC[C@]2([C@]1(C)CC/C(=N[NH]=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)/p+2/fC13H26N8O/h20-21H,14-17H2/q+2

InChI_3D 1S/C13H26N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,20-22H,2-6,14-17H2,1H3/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:48cCCCCCCCCCCCCCNNN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;s17;/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;-1.7328,.4976,0;1.6661,4.6904,0;

Duplicates CHEMBL108535_s0_p7_t0;CHEMBL286478_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.sdf

Formula	C₁₃H₂₆N₈O
MW	310.4
InChIKey	IIMJPONRZVCTFP-CDHBSFQMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	1
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	2.4359
PSA	196.73
MR	88.8118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.05626
PM7_Total_Energy_ev	-3717.64986
PM7_Electronic_Energy_ev	-29366.06966
PM7_Dipole_Debye	10.60488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.002
PM7_LUMO_Energy_ev	-6.173
PM7_COSMO_Area_square_ang	341.82
PM7_COSMO_Volue_cubic_ang	382.74
PM7_Electron_Affinity_ev	6.173
PM7_Ionization_Energy_ev	15.002
PM7_Energy_Gap_ev	8.829
PM7_Global_Hardness_ev	4.4145
PM7_Global_Softness_ev	0.22652622041001247
PM7_Chemical_Potential_ev	-10.5875
PM7_Electronigativity_ev	10.5875
PM7_Back_Donation_Energy_ev	-1.103625
PM7_Electrophilicity_ev	12.696246035791143
OPENEYE_Name	[(~{E})-[(1~{S},3~{a}~{S},5~{E},7~{a}~{R})-5-(diaminomethyleneammonioimino)-3~{a}-hydroxy-7~{a}-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyleneamino]-(diaminomethylene)ammonium
SMILES	C1(=N[NH+]=C(N)N)CCC2(C(CCC2(C1)O)C=N[NH+]=C(N)N)C
Canonical_SMILES	NC(=[NH]/N=C/[C@H]1CC[C@]2([C@]1(C)CC/C(=N[NH]=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)/p+2/fC13H26N8O/h20-21H,14-17H2/q+2
InChI_3D	1S/C13H26N8O/c1-12-4-3-9(19-21-11(16)17)6-13(12,22)5-2-8(12)7-18-20-10(14)15/h7-8,20-22H,2-6,14-17H2,1H3/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:48cCCCCCCCCCCCCCNNN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;s17;/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;-1.7328,.4976,0;1.6661,4.6904,0;
Duplicates	CHEMBL108535_s0_p7_t0;CHEMBL286478_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108535_s0_p7_t0.sdf