CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192620_p7 (106179)

Formula C₈H₁₅N₂O

MW 155.22

InChIKey UZKBZGAMRJRWLR-OBBBSDCTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.4588

PSA 51.81

MR 45.0652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.59015

PM7_Total_Energy_ev -1846.63023

PM7_Electronic_Energy_ev -10062.58498

PM7_Dipole_Debye 4.97215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.272

PM7_LUMO_Energy_ev -4.503

PM7_COSMO_Area_square_ang 210.62

PM7_COSMO_Volue_cubic_ang 206.42

PM7_Electron_Affinity_ev 4.503

PM7_Ionization_Energy_ev 14.272

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -9.3875

PM7_Electronigativity_ev 9.3875

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 9.020898377520728

OPENEYE_Name (2-butyl-1~{H}-imidazol-3-ium-5-yl)methanol

SMILES c1c([nH]c([nH+]1)CCCC)CO

Canonical_SMILES CCCCc1[nH]cc([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)/p+1/fC8H15N2O/h9-10H/q+1

InChI_3D 1S/C8H15N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,9-11H,2-4,6H2,1H3

AuxInfo 1/1/N:4,7,8,6,1,5,2,3,9,10,11/F:m/rA:26nCCCCCCCCN+NOHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;s1d3;s2s3;s5;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s9;/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;1.2948,-.4048,0;

Duplicates ChEBI192620_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.sdf

Formula	C₈H₁₅N₂O
MW	155.22
InChIKey	UZKBZGAMRJRWLR-OBBBSDCTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.4588
PSA	51.81
MR	45.0652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.59015
PM7_Total_Energy_ev	-1846.63023
PM7_Electronic_Energy_ev	-10062.58498
PM7_Dipole_Debye	4.97215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.272
PM7_LUMO_Energy_ev	-4.503
PM7_COSMO_Area_square_ang	210.62
PM7_COSMO_Volue_cubic_ang	206.42
PM7_Electron_Affinity_ev	4.503
PM7_Ionization_Energy_ev	14.272
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-9.3875
PM7_Electronigativity_ev	9.3875
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	9.020898377520728
OPENEYE_Name	(2-butyl-1~{H}-imidazol-3-ium-5-yl)methanol
SMILES	c1c([nH]c([nH+]1)CCCC)CO
Canonical_SMILES	CCCCc1[nH]cc([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)/p+1/fC8H15N2O/h9-10H/q+1
InChI_3D	1S/C8H15N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,9-11H,2-4,6H2,1H3
AuxInfo	1/1/N:4,7,8,6,1,5,2,3,9,10,11/F:m/rA:26nCCCCCCCCN+NOHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6s7;s1d3;s2s3;s5;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s9;/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;1.2948,-.4048,0;
Duplicates	ChEBI192620_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192620_p7.sdf