CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34581 (11084)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey HTVITOHKHWFJKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.8138

PSA 40.46

MR 74.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.2474

PM7_Total_Energy_ev -2798.6999

PM7_Electronic_Energy_ev -19273.38129

PM7_Dipole_Debye 2.31271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 271.92

PM7_COSMO_Volue_cubic_ang 311.44

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.197312111111111

OPENEYE_Name 4-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol

SMILES c1cc(ccc1C(c2ccc(cc2)O)(C)CC)O

Canonical_SMILES CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C

InChI 1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

InChI_3D 1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18/E:(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s9s10s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;-.433,3.2604,0;.433,-6.0104,0;

Duplicates ChEBI34581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	HTVITOHKHWFJKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.8138
PSA	40.46
MR	74.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.2474
PM7_Total_Energy_ev	-2798.6999
PM7_Electronic_Energy_ev	-19273.38129
PM7_Dipole_Debye	2.31271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	271.92
PM7_COSMO_Volue_cubic_ang	311.44
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.197312111111111
OPENEYE_Name	4-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)O)(C)CC)O
Canonical_SMILES	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI	1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChI_3D	1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17,18/E:(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s9s10s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;-.433,3.2604,0;.433,-6.0104,0;
Duplicates	ChEBI34581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34581.sdf