CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109165_p7 (9825)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey DCTHOIIQQFAOKB-FAXOWHJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

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 1.54

logP 1.544

PSA 48.35

MR 76.3334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.27083

PM7_Total_Energy_ev -2684.38745

PM7_Electronic_Energy_ev -17812.85426

PM7_Dipole_Debye 8.05702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.382

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 289.39

PM7_COSMO_Volue_cubic_ang 300.41

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 12.382

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -8.421

PM7_Electronigativity_ev 8.421

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 8.951431582933603

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

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

Canonical_SMILES C=CCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C13H17N3O/c1-2-8-14-13-15-9-10-16(13)17-11-12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,14,15)/p+1/fC13H18N3O/h14-15H/q+1

InChI_3D 1S/C13H18N3O/c1-2-8-14-13-15-9-10-16(13)17-11-12-6-4-3-5-7-12/h2-7,14-15H,1,8-11H2

AuxInfo 1/1/N:8,9,1,2,3,4,5,13,10,11,12,6,7,16,14,15,17/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s10;s6;s9;d7s10;s7s11;s7s13;s12s15;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;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;4.7005,.2272,0;3.7491,-.0806,0;;-.3065,.9519,0;1.3644,3.0439,0;3.0068,.5895,0;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;4.8051,.7161,0;5.0717,-.1079,0;3.6445,-.5695,0;.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;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL109165_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	DCTHOIIQQFAOKB-FAXOWHJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
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	1.54
logP	1.544
PSA	48.35
MR	76.3334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.27083
PM7_Total_Energy_ev	-2684.38745
PM7_Electronic_Energy_ev	-17812.85426
PM7_Dipole_Debye	8.05702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.382
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	289.39
PM7_COSMO_Volue_cubic_ang	300.41
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	12.382
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-8.421
PM7_Electronigativity_ev	8.421
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	8.951431582933603
OPENEYE_Name	~{N}-allyl-1-benzyloxy-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCC=C
Canonical_SMILES	C=CCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C13H17N3O/c1-2-8-14-13-15-9-10-16(13)17-11-12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,14,15)/p+1/fC13H18N3O/h14-15H/q+1
InChI_3D	1S/C13H18N3O/c1-2-8-14-13-15-9-10-16(13)17-11-12-6-4-3-5-7-12/h2-7,14-15H,1,8-11H2
AuxInfo	1/1/N:8,9,1,2,3,4,5,13,10,11,12,6,7,16,14,15,17/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s10;s6;s9;d7s10;s7s11;s7s13;s12s15;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;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;4.7005,.2272,0;3.7491,-.0806,0;;-.3065,.9519,0;1.3644,3.0439,0;3.0068,.5895,0;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;4.8051,.7161,0;5.0717,-.1079,0;3.6445,-.5695,0;.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;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL109165_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109165_p7.sdf