CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107877_p0_t1 (8432)

Formula C₈H₁₂N₃O

MW 166.2

InChIKey DCDBUDNURLZBED-JVNMNCLXNA-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 163.36525

PM7_Total_Energy_ev -1990.6544

PM7_Electronic_Energy_ev -11480.52471

PM7_Dipole_Debye 9.07704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.034

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 189.92

PM7_COSMO_Volue_cubic_ang 202.53

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 13.034

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -8.4435

PM7_Electronigativity_ev 8.4435

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 7.765242593399412

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

SMILES c1c([nH]cn1)C2C=CC(O2)C[NH3+]

Canonical_SMILES C([NH3+])[C@@H]1O[C@@H](C=C1)c1cnc[nH]1

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/h9,11H/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:5,4,8,1,2,7,3,6,11,9,10,12/F:m/rA:24cCCCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;;d4;s3s4;s5;s7;s1d2;s2s3;s8;s6s7;s1;s2;s4;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-4.8403,2.0341,0;1.0014,0,0;.5007,1.5426,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.0737,2.5087,0;-2.2554,3.5715,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-4.6858,1.5585,0;-4.9947,2.5096,0;.4999,2.0426,0;-5.6369,1.2496,0;-5.9458,2.2007,0;-6.2669,1.5706,0;

Duplicates CHEMBL107877_p0_t1;CHEMBL107877_p7_t1;CHEMBL109130_p0_t1;CHEMBL109130_p7_t1;CHEMBL319658_p0_t1;CHEMBL319658_p7_t1;CHEMBL320279_p0_t1;CHEMBL320279_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.sdf

Formula	C₈H₁₂N₃O
MW	166.2
InChIKey	DCDBUDNURLZBED-JVNMNCLXNA-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	163.36525
PM7_Total_Energy_ev	-1990.6544
PM7_Electronic_Energy_ev	-11480.52471
PM7_Dipole_Debye	9.07704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.034
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	189.92
PM7_COSMO_Volue_cubic_ang	202.53
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	13.034
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-8.4435
PM7_Electronigativity_ev	8.4435
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	7.765242593399412
OPENEYE_Name	[(2~{R},5~{S})-5-(1~{H}-imidazol-5-yl)-2,5-dihydrofuran-2-yl]methylammonium
SMILES	c1c([nH]cn1)C2C=CC(O2)C[NH3+]
Canonical_SMILES	C([NH3+])[C@@H]1O[C@@H](C=C1)c1cnc[nH]1
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/h9,11H/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:5,4,8,1,2,7,3,6,11,9,10,12/F:m/rA:24cCCCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;;d4;s3s4;s5;s7;s1d2;s2s3;s8;s6s7;s1;s2;s4;s5;s6;s7;s8;s8;s10;s11;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-4.8403,2.0341,0;1.0014,0,0;.5007,1.5426,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.0737,2.5087,0;-2.2554,3.5715,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-4.6858,1.5585,0;-4.9947,2.5096,0;.4999,2.0426,0;-5.6369,1.2496,0;-5.9458,2.2007,0;-6.2669,1.5706,0;
Duplicates	CHEMBL107877_p0_t1;CHEMBL107877_p7_t1;CHEMBL109130_p0_t1;CHEMBL109130_p7_t1;CHEMBL319658_p0_t1;CHEMBL319658_p7_t1;CHEMBL320279_p0_t1;CHEMBL320279_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107877_p0_t1.sdf