CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108903_p0 (9527)

Formula C₁₂H₁₇N₃O₂

MW 235.29

InChIKey AAZWZXWZDRRCKO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.1361

PSA 57.09

MR 72.1995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.77252

PM7_Total_Energy_ev -2849.92703

PM7_Electronic_Energy_ev -18670.51446

PM7_Dipole_Debye 3.29058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 273.58

PM7_COSMO_Volue_cubic_ang 292.29

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.124000470366886

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

SMILES c1ccc(cc1)CON2C(=NCC2)NCCO

Canonical_SMILES OCCNC1=NCCN1OCc1ccccc1

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)/f/h14H

InChI_3D 1S/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)

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:34nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL108903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.sdf

Formula	C₁₂H₁₇N₃O₂
MW	235.29
InChIKey	AAZWZXWZDRRCKO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.1361
PSA	57.09
MR	72.1995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.77252
PM7_Total_Energy_ev	-2849.92703
PM7_Electronic_Energy_ev	-18670.51446
PM7_Dipole_Debye	3.29058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	273.58
PM7_COSMO_Volue_cubic_ang	292.29
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.124000470366886
OPENEYE_Name	2-[(1-benzyloxy-4,5-dihydroimidazol-2-yl)amino]ethanol
SMILES	c1ccc(cc1)CON2C(=NCC2)NCCO
Canonical_SMILES	OCCNC1=NCCN1OCc1ccccc1
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)/f/h14H
InChI_3D	1S/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)
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:34nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL108903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108903_p0.sdf