CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194618_t0 (107791)

Formula C₈H₁₃ClN₂O

MW 188.66

InChIKey DXSZKDOOHOBZMT-KZFATGLANA-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 -39.28304

PM7_Total_Energy_ev -2092.82301

PM7_Electronic_Energy_ev -11265.36106

PM7_Dipole_Debye 4.91389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.451

PM7_COSMO_Area_square_ang 226.71

PM7_COSMO_Volue_cubic_ang 226.5

PM7_Electron_Affinity_ev -0.451

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 1.9850560041407868

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

SMILES c1(c(nc([nH]1)CCCC)Cl)CO

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

InChI 1/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)/f/h10H

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;s2d3;s1s3;s5;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;.3065,-.9519,0;1.6196,0,0;3.4943,-2.5466,0;-.9512,.3087,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;.8064,1.0907,0;-2.2738,.2826,0;

Duplicates ChEBI194618_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.sdf

Formula	C₈H₁₃ClN₂O
MW	188.66
InChIKey	DXSZKDOOHOBZMT-KZFATGLANA-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	-39.28304
PM7_Total_Energy_ev	-2092.82301
PM7_Electronic_Energy_ev	-11265.36106
PM7_Dipole_Debye	4.91389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.451
PM7_COSMO_Area_square_ang	226.71
PM7_COSMO_Volue_cubic_ang	226.5
PM7_Electron_Affinity_ev	-0.451
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	1.9850560041407868
OPENEYE_Name	(2-butyl-4-chloro-1~{H}-imidazol-5-yl)methanol
SMILES	c1(c(nc([nH]1)CCCC)Cl)CO
Canonical_SMILES	CCCCc1nc(c([nH]1)CO)Cl
InChI	1/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)/f/h10H
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;s2d3;s1s3;s5;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;.3065,-.9519,0;1.6196,0,0;3.4943,-2.5466,0;-.9512,.3087,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;.8064,1.0907,0;-2.2738,.2826,0;
Duplicates	ChEBI194618_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194618_t0.sdf