CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198139_m1 (2541047)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey QXYVEKRAHDZBFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.9197

PSA 30.09

MR 64.7748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.83934

PM7_Total_Energy_ev -2487.23662

PM7_Electronic_Energy_ev -16611.02865

PM7_Dipole_Debye 5.89548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.786

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 253.5

PM7_COSMO_Volue_cubic_ang 281.59

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 12.786

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -8.332

PM7_Electronigativity_ev 8.332

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 7.793244723843736

OPENEYE_Name 2-(3-benzyl-2-methyl-imidazol-1-ium-1-yl)ethanol

SMILES c1ccc(cc1)Cn2cc[n+](c2C)CCO

Canonical_SMILES OCCn1ccn(c1C)Cc1ccccc1

InChI 1/C13H17N2O/c1-12-14(9-10-16)7-8-15(12)11-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3/q+1

InChI_3D 1S/C13H17N2O/c1-12-14(9-10-16)7-8-15(12)11-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,7,6,12,13,11,9,8,15,14,16/E:(3,4)(5,6)/CRV:14+1/rA:33nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s8;;s12;s6s9s11;s7d9s12;s13;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;;-.3065,.9519,0;2.1751,-1.6194,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.0627,4.7919,0;

Duplicates CHEMBL5198139_m1;CHEMBL5222299

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	QXYVEKRAHDZBFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.9197
PSA	30.09
MR	64.7748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.83934
PM7_Total_Energy_ev	-2487.23662
PM7_Electronic_Energy_ev	-16611.02865
PM7_Dipole_Debye	5.89548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.786
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	253.5
PM7_COSMO_Volue_cubic_ang	281.59
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	12.786
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-8.332
PM7_Electronigativity_ev	8.332
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	7.793244723843736
OPENEYE_Name	2-(3-benzyl-2-methyl-imidazol-1-ium-1-yl)ethanol
SMILES	c1ccc(cc1)Cn2cc[n+](c2C)CCO
Canonical_SMILES	OCCn1ccn(c1C)Cc1ccccc1
InChI	1/C13H17N2O/c1-12-14(9-10-16)7-8-15(12)11-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3/q+1
InChI_3D	1S/C13H17N2O/c1-12-14(9-10-16)7-8-15(12)11-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,7,6,12,13,11,9,8,15,14,16/E:(3,4)(5,6)/CRV:14+1/rA:33nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s8;;s12;s6s9s11;s7d9s12;s13;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;;-.3065,.9519,0;2.1751,-1.6194,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;.0627,4.7919,0;
Duplicates	CHEMBL5198139_m1;CHEMBL5222299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198139_m1.sdf