CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108903_p7 (9528)

Formula C₁₂H₁₈N₃O₂

MW 236.29

InChIKey AAZWZXWZDRRCKO-GNXNTIJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.3503

PSA 68.58

MR 73.1622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.25433

PM7_Total_Energy_ev -2857.48533

PM7_Electronic_Energy_ev -18702.49529

PM7_Dipole_Debye 9.12221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.308

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 284.54

PM7_COSMO_Volue_cubic_ang 293.91

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 12.308

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -8.346

PM7_Electronigativity_ev 8.346

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 8.790474003028773

OPENEYE_Name 2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethanol

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

Canonical_SMILES OCCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C12H17N3O2/c16-9-7-14-12-13-6-8-15(12)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)/p+1/fC12H18N3O2/h13-14H/q+1

InChI_3D 1S/C12H18N3O2/c16-9-7-14-12-13-6-8-15(12)17-10-11-4-2-1-3-5-11/h1-5,13-14,16H,6-10H2

AuxInfo 1/1/N:1,2,3,4,5,8,11,9,12,10,6,7,13,15,14,16,17/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;;s11;d7s8;s7s9;s7s11;s12;s10s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s13;/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;;-.3065,.9519,0;1.3644,3.0439,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.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;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;4.3867,-1.2396,0;1.2948,-.4048,0;

Duplicates CHEMBL108903_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.sdf

Formula	C₁₂H₁₈N₃O₂
MW	236.29
InChIKey	AAZWZXWZDRRCKO-GNXNTIJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.3503
PSA	68.58
MR	73.1622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.25433
PM7_Total_Energy_ev	-2857.48533
PM7_Electronic_Energy_ev	-18702.49529
PM7_Dipole_Debye	9.12221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.308
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	284.54
PM7_COSMO_Volue_cubic_ang	293.91
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	12.308
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-8.346
PM7_Electronigativity_ev	8.346
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	8.790474003028773
OPENEYE_Name	2-[(1-benzyloxy-4,5-dihydroimidazol-3-ium-2-yl)amino]ethanol
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCCO
Canonical_SMILES	OCCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C12H17N3O2/c16-9-7-14-12-13-6-8-15(12)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)/p+1/fC12H18N3O2/h13-14H/q+1
InChI_3D	1S/C12H18N3O2/c16-9-7-14-12-13-6-8-15(12)17-10-11-4-2-1-3-5-11/h1-5,13-14,16H,6-10H2
AuxInfo	1/1/N:1,2,3,4,5,8,11,9,12,10,6,7,13,15,14,16,17/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;;s11;d7s8;s7s9;s7s11;s12;s10s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s13;/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;;-.3065,.9519,0;1.3644,3.0439,0;3.0068,.5895,0;3.7491,-.0806,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.4913,-.7507,0;.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;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.6151,2.6113,0;1.1138,3.4766,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;4.3867,-1.2396,0;1.2948,-.4048,0;
Duplicates	CHEMBL108903_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p7.sdf