CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34445 (10959)

Formula C₁₄H₂₂O

MW 206.33

InChIKey ISAVYTVYFVQUDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

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 4.45

logP 4.106

PSA 20.23

MR 66.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.17958

PM7_Total_Energy_ev -2312.51482

PM7_Electronic_Energy_ev -16303.19699

PM7_Dipole_Debye 1.70843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 250.4

PM7_COSMO_Volue_cubic_ang 294.77

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.112086629834254

OPENEYE_Name 4-(1,1,3,3-tetramethylbutyl)phenol

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

Canonical_SMILES CC(c1ccc(cc1)O)(CC(C)(C)C)C

InChI 1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

InChI_3D 1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

AuxInfo 1/0/N:9,10,11,7,8,1,2,3,4,12,5,6,14,13,15/E:(1,2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5s7s8s12;s9s10s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-1,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;

Duplicates ChEBI34445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	ISAVYTVYFVQUDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
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	4.45
logP	4.106
PSA	20.23
MR	66.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.17958
PM7_Total_Energy_ev	-2312.51482
PM7_Electronic_Energy_ev	-16303.19699
PM7_Dipole_Debye	1.70843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	250.4
PM7_COSMO_Volue_cubic_ang	294.77
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.112086629834254
OPENEYE_Name	4-(1,1,3,3-tetramethylbutyl)phenol
SMILES	c1cc(ccc1C(C)(C)CC(C)(C)C)O
Canonical_SMILES	CC(c1ccc(cc1)O)(CC(C)(C)C)C
InChI	1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChI_3D	1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
AuxInfo	1/0/N:9,10,11,7,8,1,2,3,4,12,5,6,14,13,15/E:(1,2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5s7s8s12;s9s10s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-1,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;
Duplicates	ChEBI34445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34445.sdf