CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110665_p7 (11535)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey UNLYABIZFFFGML-FAXOWHJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.5204

PSA 48.35

MR 74.6934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.92476

PM7_Total_Energy_ev -2684.19182

PM7_Electronic_Energy_ev -17930.44699

PM7_Dipole_Debye 7.72519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.395

PM7_LUMO_Energy_ev -4.502

PM7_COSMO_Area_square_ang 283.91

PM7_COSMO_Volue_cubic_ang 297.39

PM7_Electron_Affinity_ev 4.502

PM7_Ionization_Energy_ev 12.395

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -8.4485

PM7_Electronigativity_ev 8.4485

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 9.043095432661852

OPENEYE_Name 1-benzyloxy-~{N}-cyclopropyl-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)CON2C(=[NH+]CC2)NC3CC3

Canonical_SMILES C1CC1NC1=[NH]CCN1OCc1ccccc1

InChI 1/C13H17N3O/c1-2-4-11(5-3-1)10-17-16-9-8-14-13(16)15-12-6-7-12/h1-5,12H,6-10H2,(H,14,15)/p+1/fC13H18N3O/h14-15H/q+1

InChI_3D 1S/C13H18N3O/c1-2-4-11(5-3-1)10-17-16-9-8-14-13(16)15-12-6-7-12/h1-5,12,14-15H,6-10H2

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,13,6,12,7,14,16,15,17/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s8s9;s6;d7s10;s7s11;s7s12;s13s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s14;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;3.7976,1.2047,0;3.9358,.2143,0;;-.3065,.9519,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;4.2733,1.3586,0;3.5636,1.6466,0;3.8317,-.2747,0;4.4355,.1966,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.7416,.1657,0;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL110665_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	UNLYABIZFFFGML-FAXOWHJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.5204
PSA	48.35
MR	74.6934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.92476
PM7_Total_Energy_ev	-2684.19182
PM7_Electronic_Energy_ev	-17930.44699
PM7_Dipole_Debye	7.72519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.395
PM7_LUMO_Energy_ev	-4.502
PM7_COSMO_Area_square_ang	283.91
PM7_COSMO_Volue_cubic_ang	297.39
PM7_Electron_Affinity_ev	4.502
PM7_Ionization_Energy_ev	12.395
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-8.4485
PM7_Electronigativity_ev	8.4485
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	9.043095432661852
OPENEYE_Name	1-benzyloxy-~{N}-cyclopropyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NC3CC3
Canonical_SMILES	C1CC1NC1=[NH]CCN1OCc1ccccc1
InChI	1/C13H17N3O/c1-2-4-11(5-3-1)10-17-16-9-8-14-13(16)15-12-6-7-12/h1-5,12H,6-10H2,(H,14,15)/p+1/fC13H18N3O/h14-15H/q+1
InChI_3D	1S/C13H18N3O/c1-2-4-11(5-3-1)10-17-16-9-8-14-13(16)15-12-6-7-12/h1-5,12,14-15H,6-10H2
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,13,6,12,7,14,16,15,17/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s8s9;s6;d7s10;s7s11;s7s12;s13s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s14;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;3.7976,1.2047,0;3.9358,.2143,0;;-.3065,.9519,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;4.2733,1.3586,0;3.5636,1.6466,0;3.8317,-.2747,0;4.4355,.1966,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.7416,.1657,0;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL110665_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110665_p7.sdf