CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106612_p0_t0 (6986)

Formula C₈H₁₃N₃O

MW 167.21

InChIKey KWWHIDCVULQSFZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 1.2888

PSA 63.93

MR 44.4601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.02341

PM7_Total_Energy_ev -2011.33704

PM7_Electronic_Energy_ev -11291.87719

PM7_Dipole_Debye 1.73789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 203.07

PM7_COSMO_Volue_cubic_ang 208.07

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.83992706987377

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

SMILES c1c(nc[nH]1)C2CCC(O2)CN

Canonical_SMILES NC[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)/f/h10H

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)/t6-,8-/m1/s1

AuxInfo 1/1/N:5,4,8,1,2,7,3,6,11,10,9,12/F:m/rA:25cCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s11;/rC:;1.6196,0,0;.3065,-.9519,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-2.7286,-4.4894,0;1.3079,-.9519,0;.8072,.5907,0;-3.68,-4.7976,0;-1.471,-3.0317,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;-4.0513,-4.4627,0;-3.7843,-5.2866,0;

Duplicates CHEMBL106612_p0_t0;CHEMBL106913_p0_t0;CHEMBL106931_p0_t0;CHEMBL321920_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.sdf

Formula	C₈H₁₃N₃O
MW	167.21
InChIKey	KWWHIDCVULQSFZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	1.2888
PSA	63.93
MR	44.4601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.02341
PM7_Total_Energy_ev	-2011.33704
PM7_Electronic_Energy_ev	-11291.87719
PM7_Dipole_Debye	1.73789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	203.07
PM7_COSMO_Volue_cubic_ang	208.07
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.83992706987377
OPENEYE_Name	[(2~{R},5~{R})-5-(1~{H}-imidazol-4-yl)tetrahydrofuran-2-yl]methanamine
SMILES	c1c(nc[nH]1)C2CCC(O2)CN
Canonical_SMILES	NC[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)/f/h10H
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)/t6-,8-/m1/s1
AuxInfo	1/1/N:5,4,8,1,2,7,3,6,11,10,9,12/F:m/rA:25cCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;;s4;s3s4;s5;s7;d2s3;s1s2;s8;s6s7;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s10;s11;s11;/rC:;1.6196,0,0;.3065,-.9519,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-2.7286,-4.4894,0;1.3079,-.9519,0;.8072,.5907,0;-3.68,-4.7976,0;-1.471,-3.0317,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;-4.0513,-4.4627,0;-3.7843,-5.2866,0;
Duplicates	CHEMBL106612_p0_t0;CHEMBL106913_p0_t0;CHEMBL106931_p0_t0;CHEMBL321920_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106612_p0_t0.sdf