CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34348 (10880)

Formula C₁₀H₁₄O

MW 150.22

InChIKey CYEKUDPFXBLGHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.6897

PSA 20.23

MR 47.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.02713

PM7_Total_Energy_ev -1712.93733

PM7_Electronic_Energy_ev -9616.33608

PM7_Dipole_Debye 2.16712

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 195.47

PM7_COSMO_Volue_cubic_ang 206.7

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.133869258618826

OPENEYE_Name 3-~{tert}-butylphenol

SMILES c1cc(cc(c1)O)C(C)(C)C

Canonical_SMILES Oc1cccc(c1)C(C)(C)C

InChI 1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

InChI_3D 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-.433,3.2604,0;

Duplicates ChEBI34348

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	CYEKUDPFXBLGHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.6897
PSA	20.23
MR	47.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.02713
PM7_Total_Energy_ev	-1712.93733
PM7_Electronic_Energy_ev	-9616.33608
PM7_Dipole_Debye	2.16712
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	195.47
PM7_COSMO_Volue_cubic_ang	206.7
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.133869258618826
OPENEYE_Name	3-~{tert}-butylphenol
SMILES	c1cc(cc(c1)O)C(C)(C)C
Canonical_SMILES	Oc1cccc(c1)C(C)(C)C
InChI	1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-.433,3.2604,0;
Duplicates	ChEBI34348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34348.sdf