CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107877_p7_t0 (8433)

Formula C₈H₁₂N₃O

MW 166.2

InChIKey DCDBUDNURLZBED-IEJIDRJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -0.3523

PSA 65.55

MR 45.2438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.62038

PM7_Total_Energy_ev -1991.21315

PM7_Electronic_Energy_ev -11507.90592

PM7_Dipole_Debye 5.67176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.232

PM7_LUMO_Energy_ev -3.149

PM7_COSMO_Area_square_ang 189.69

PM7_COSMO_Volue_cubic_ang 197.08

PM7_Electron_Affinity_ev 3.149

PM7_Ionization_Energy_ev 13.232

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -8.1905

PM7_Electronigativity_ev 8.1905

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 6.653207403550531

OPENEYE_Name [(2~{R},5~{S})-5-(1~{H}-imidazol-4-yl)-2,5-dihydrofuran-2-yl]methylammonium

SMILES c1c(nc[nH]1)C2C=CC(O2)C[NH3+]

Canonical_SMILES C([NH3+])[C@@H]1O[C@@H](C=C1)c1c[nH]cn1

InChI 1/C8H11N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h1-2,4-6,8H,3,9H2,(H,10,11)/p+1/fC8H12N3O/h9-10H/q+1

InChI_3D 1S/C8H11N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h1-2,4-6,8H,3,9H2,(H,10,11)/p+1/t6-,8+/m1/s1

AuxInfo 1/1/N:5,4,8,1,2,7,3,6,11,10,9,12/F:m/rA:24cCCCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;;d4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.6196,0,0;.3065,-.9519,0;.584,-2.2595,0;.3738,-3.2387,0;-.2824,-1.7601,0;-.6222,-3.3439,0;-2.287,-3.8832,0;1.3079,-.9519,0;.8072,.5907,0;-3.2383,-4.1914,0;-1.0294,-2.4255,0;-.4756,.1543,0;2.0953,.1539,0;1.0409,-2.0564,0;.7081,-3.6105,0;-.6528,-1.4243,0;-.5183,-3.833,0;-2.4411,-3.4076,0;-2.1329,-4.3589,0;.8064,1.0907,0;-3.3924,-3.7158,0;-3.0842,-4.6671,0;-3.714,-4.3455,0;

Duplicates CHEMBL107877_p7_t0;CHEMBL109130_p7_t0;CHEMBL319658_p7_t0;CHEMBL320279_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.sdf

Formula	C₈H₁₂N₃O
MW	166.2
InChIKey	DCDBUDNURLZBED-IEJIDRJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-0.3523
PSA	65.55
MR	45.2438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.62038
PM7_Total_Energy_ev	-1991.21315
PM7_Electronic_Energy_ev	-11507.90592
PM7_Dipole_Debye	5.67176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.232
PM7_LUMO_Energy_ev	-3.149
PM7_COSMO_Area_square_ang	189.69
PM7_COSMO_Volue_cubic_ang	197.08
PM7_Electron_Affinity_ev	3.149
PM7_Ionization_Energy_ev	13.232
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-8.1905
PM7_Electronigativity_ev	8.1905
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	6.653207403550531
OPENEYE_Name	[(2~{R},5~{S})-5-(1~{H}-imidazol-4-yl)-2,5-dihydrofuran-2-yl]methylammonium
SMILES	c1c(nc[nH]1)C2C=CC(O2)C[NH3+]
Canonical_SMILES	C([NH3+])[C@@H]1O[C@@H](C=C1)c1c[nH]cn1
InChI	1/C8H11N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h1-2,4-6,8H,3,9H2,(H,10,11)/p+1/fC8H12N3O/h9-10H/q+1
InChI_3D	1S/C8H11N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h1-2,4-6,8H,3,9H2,(H,10,11)/p+1/t6-,8+/m1/s1
AuxInfo	1/1/N:5,4,8,1,2,7,3,6,11,10,9,12/F:m/rA:24cCCCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;;d4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.6196,0,0;.3065,-.9519,0;.584,-2.2595,0;.3738,-3.2387,0;-.2824,-1.7601,0;-.6222,-3.3439,0;-2.287,-3.8832,0;1.3079,-.9519,0;.8072,.5907,0;-3.2383,-4.1914,0;-1.0294,-2.4255,0;-.4756,.1543,0;2.0953,.1539,0;1.0409,-2.0564,0;.7081,-3.6105,0;-.6528,-1.4243,0;-.5183,-3.833,0;-2.4411,-3.4076,0;-2.1329,-4.3589,0;.8064,1.0907,0;-3.3924,-3.7158,0;-3.0842,-4.6671,0;-3.714,-4.3455,0;
Duplicates	CHEMBL107877_p7_t0;CHEMBL109130_p7_t0;CHEMBL319658_p7_t0;CHEMBL320279_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p7_t0.sdf