CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194618_t1 (107792)

Formula C₈H₁₃ClN₂O

MW 188.66

InChIKey DXSZKDOOHOBZMT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

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 2.16

logP 1.898

PSA 48.91

MR 49.1125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.3652

PM7_Total_Energy_ev -2092.60866

PM7_Electronic_Energy_ev -11211.74153

PM7_Dipole_Debye 3.16064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 226.39

PM7_COSMO_Volue_cubic_ang 226.96

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 9.696

PM7_Global_Hardness_ev 4.848

PM7_Global_Softness_ev 0.20627062706270627

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.212

PM7_Electrophilicity_ev 2.0764406971947196

OPENEYE_Name (2-butyl-5-chloro-1~{H}-imidazol-4-yl)methanol

SMILES c1(c([nH]c(n1)CCCC)Cl)CO

Canonical_SMILES CCCCc1nc(c([nH]1)Cl)CO

InChI 1/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)/f/h11H

InChI_3D 1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)

AuxInfo 1/1/N:4,7,8,6,5,1,3,2,12,10,9,11/F:m/rA:25nCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;s1;s3;s4;s6s7;s2s3;s1d3;s5;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1878,-1.5947,0;-.5889,-.8082,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;.5007,1.5426,0;1.0014,0,0;-1.1777,-1.6165,0;-1.2577,1.2606,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-.1847,-1.1027,0;-.993,-.5138,0;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;-.975,-2.0735,0;

Duplicates ChEBI194618_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.sdf

Formula	C₈H₁₃ClN₂O
MW	188.66
InChIKey	DXSZKDOOHOBZMT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
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	2.16
logP	1.898
PSA	48.91
MR	49.1125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.3652
PM7_Total_Energy_ev	-2092.60866
PM7_Electronic_Energy_ev	-11211.74153
PM7_Dipole_Debye	3.16064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	226.39
PM7_COSMO_Volue_cubic_ang	226.96
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	9.696
PM7_Global_Hardness_ev	4.848
PM7_Global_Softness_ev	0.20627062706270627
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.212
PM7_Electrophilicity_ev	2.0764406971947196
OPENEYE_Name	(2-butyl-5-chloro-1~{H}-imidazol-4-yl)methanol
SMILES	c1(c([nH]c(n1)CCCC)Cl)CO
Canonical_SMILES	CCCCc1nc(c([nH]1)Cl)CO
InChI	1/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)/f/h11H
InChI_3D	1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
AuxInfo	1/1/N:4,7,8,6,5,1,3,2,12,10,9,11/F:m/rA:25nCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;s1;s3;s4;s6s7;s2s3;s1d3;s5;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.1878,-1.5947,0;-.5889,-.8082,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;.5007,1.5426,0;1.0014,0,0;-1.1777,-1.6165,0;-1.2577,1.2606,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-.1847,-1.1027,0;-.993,-.5138,0;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;-.975,-2.0735,0;
Duplicates	ChEBI194618_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t1.sdf