CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195220 (108388)

Formula C₁₂H₁₈O₂

MW 194.27

InChIKey BVZSJLRAINTEAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.6172

PSA 40.46

MR 58.7868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.11284

PM7_Total_Energy_ev -2307.95345

PM7_Electronic_Energy_ev -14097.98212

PM7_Dipole_Debye 1.30918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 247.04

PM7_COSMO_Volue_cubic_ang 262.51

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.220801821335646

OPENEYE_Name 2-(hydroxymethyl)-3-pentyl-phenol

SMILES c1cc(c(c(c1)O)CO)CCCCC

Canonical_SMILES CCCCCc1cccc(c1CO)O

InChI 1/C12H18O2/c1-2-3-4-6-10-7-5-8-12(14)11(10)9-13/h5,7-8,13-14H,2-4,6,9H2,1H3

InChI_3D 1S/C12H18O2/c1-2-3-4-6-10-7-5-8-12(14)11(10)9-13/h5,7-8,13-14H,2-4,6,9H2,1H3

AuxInfo 1/0/N:7,10,12,11,1,8,2,3,9,4,5,6,14,13/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s7;s8;s10s11;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.7328,-.0038,0;1.735,2.0001,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.9834,.4289,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;2.604,2.9976,0;

Duplicates ChEBI195220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.sdf

Formula	C₁₂H₁₈O₂
MW	194.27
InChIKey	BVZSJLRAINTEAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.6172
PSA	40.46
MR	58.7868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.11284
PM7_Total_Energy_ev	-2307.95345
PM7_Electronic_Energy_ev	-14097.98212
PM7_Dipole_Debye	1.30918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	247.04
PM7_COSMO_Volue_cubic_ang	262.51
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.220801821335646
OPENEYE_Name	2-(hydroxymethyl)-3-pentyl-phenol
SMILES	c1cc(c(c(c1)O)CO)CCCCC
Canonical_SMILES	CCCCCc1cccc(c1CO)O
InChI	1/C12H18O2/c1-2-3-4-6-10-7-5-8-12(14)11(10)9-13/h5,7-8,13-14H,2-4,6,9H2,1H3
InChI_3D	1S/C12H18O2/c1-2-3-4-6-10-7-5-8-12(14)11(10)9-13/h5,7-8,13-14H,2-4,6,9H2,1H3
AuxInfo	1/0/N:7,10,12,11,1,8,2,3,9,4,5,6,14,13/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s7;s8;s10s11;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.7328,-.0038,0;1.735,2.0001,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.9834,.4289,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-.433,3.2604,0;2.604,2.9976,0;
Duplicates	ChEBI195220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195220.sdf