CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192620_p0 (106178)

Formula C₈H₁₄N₂O

MW 154.21

InChIKey UZKBZGAMRJRWLR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.2446

PSA 48.91

MR 44.1025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.07925

PM7_Total_Energy_ev -1839.40842

PM7_Electronic_Energy_ev -9812.75247

PM7_Dipole_Debye 3.97022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 207.88

PM7_COSMO_Volue_cubic_ang 203.92

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 9.968

PM7_Global_Hardness_ev 4.984

PM7_Global_Softness_ev 0.20064205457463885

PM7_Chemical_Potential_ev -4.114

PM7_Electronigativity_ev 4.114

PM7_Back_Donation_Energy_ev -1.246

PM7_Electrophilicity_ev 1.6979329855537721

OPENEYE_Name (2-butyl-1~{H}-imidazol-5-yl)methanol

SMILES c1c([nH]c(n1)CCCC)CO

Canonical_SMILES CCCCc1ncc([nH]1)CO

InChI 1/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)/f/h10H

InChI_3D 1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)

AuxInfo 1/1/N:4,7,8,6,1,5,2,3,9,10,11/F:m/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;s1d3;s2s3;s5;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1878,-1.5947,0;-1.2577,1.2606,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-.2944,-.4041,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-1.412,.785,0;-1.1034,1.7361,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;.4999,2.0426,0;-2.5803,1.2345,0;

Duplicates ChEBI192620_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.sdf

Formula	C₈H₁₄N₂O
MW	154.21
InChIKey	UZKBZGAMRJRWLR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.2446
PSA	48.91
MR	44.1025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.07925
PM7_Total_Energy_ev	-1839.40842
PM7_Electronic_Energy_ev	-9812.75247
PM7_Dipole_Debye	3.97022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	207.88
PM7_COSMO_Volue_cubic_ang	203.92
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	9.968
PM7_Global_Hardness_ev	4.984
PM7_Global_Softness_ev	0.20064205457463885
PM7_Chemical_Potential_ev	-4.114
PM7_Electronigativity_ev	4.114
PM7_Back_Donation_Energy_ev	-1.246
PM7_Electrophilicity_ev	1.6979329855537721
OPENEYE_Name	(2-butyl-1~{H}-imidazol-5-yl)methanol
SMILES	c1c([nH]c(n1)CCCC)CO
Canonical_SMILES	CCCCc1ncc([nH]1)CO
InChI	1/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)/f/h10H
InChI_3D	1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
AuxInfo	1/1/N:4,7,8,6,1,5,2,3,9,10,11/F:m/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;s1d3;s2s3;s5;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1878,-1.5947,0;-1.2577,1.2606,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-2.2089,1.5692,0;-.2944,-.4041,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-1.412,.785,0;-1.1034,1.7361,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;.4999,2.0426,0;-2.5803,1.2345,0;
Duplicates	ChEBI192620_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p0.sdf