CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106612_p7_t0 (6988)

Formula C₈H₁₄N₃O

MW 168.22

InChIKey KWWHIDCVULQSFZ-ZEGDKLPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

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 -0.52

logP -0.1283

PSA 65.55

MR 45.7178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.07029

PM7_Total_Energy_ev -2018.3579

PM7_Electronic_Energy_ev -11688.76909

PM7_Dipole_Debye 12.18846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 204.06

PM7_COSMO_Volue_cubic_ang 207.68

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -7.984

PM7_Electronigativity_ev 7.984

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 7.719091305400823

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

SMILES c1c(nc[nH]1)C2CCC(O2)C[NH3+]

Canonical_SMILES C([NH3+])[C@H]1CC[C@@H](O1)c1c[nH]cn1

InChI 1/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/fC8H14N3O/h9-10H/q+1

InChI_3D 1S/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(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:26cCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s4;s5;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;1.0593,-2.4145,0;.7874,-1.8028,0;.3737,-3.7387,0;.871,-3.2915,0;-.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 CHEMBL106612_p7_t0;CHEMBL106913_p7_t0;CHEMBL106931_p7_t0;CHEMBL321920_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.sdf

Formula	C₈H₁₄N₃O
MW	168.22
InChIKey	KWWHIDCVULQSFZ-ZEGDKLPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
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	-0.52
logP	-0.1283
PSA	65.55
MR	45.7178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.07029
PM7_Total_Energy_ev	-2018.3579
PM7_Electronic_Energy_ev	-11688.76909
PM7_Dipole_Debye	12.18846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	204.06
PM7_COSMO_Volue_cubic_ang	207.68
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-7.984
PM7_Electronigativity_ev	7.984
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	7.719091305400823
OPENEYE_Name	[(2~{R},5~{R})-5-(1~{H}-imidazol-4-yl)tetrahydrofuran-2-yl]methylammonium
SMILES	c1c(nc[nH]1)C2CCC(O2)C[NH3+]
Canonical_SMILES	C([NH3+])[C@H]1CC[C@@H](O1)c1c[nH]cn1
InChI	1/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(H,10,11)/p+1/fC8H14N3O/h9-10H/q+1
InChI_3D	1S/C8H13N3O/c9-3-6-1-2-8(12-6)7-4-10-5-11-7/h4-6,8H,1-3,9H2,(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:26cCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s4;s5;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;1.0593,-2.4145,0;.7874,-1.8028,0;.3737,-3.7387,0;.871,-3.2915,0;-.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	CHEMBL106612_p7_t0;CHEMBL106913_p7_t0;CHEMBL106931_p7_t0;CHEMBL321920_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p7_t0.sdf