CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189408 (103641)

Formula C₁₂H₁₈O

MW 178.27

InChIKey VBSMBCNJCBKQFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.0374

PSA 20.23

MR 56.6468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.88331

PM7_Total_Energy_ev -2012.96725

PM7_Electronic_Energy_ev -12503.76564

PM7_Dipole_Debye 1.64336

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 233.3

PM7_COSMO_Volue_cubic_ang 251.32

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.029885973631893

OPENEYE_Name 2-(4-isopropylphenyl)propan-2-ol

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

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

InChI 1/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3

InChI_3D 1S/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,11,5,6,12,13/E:(1,2)(3,4)(5,6)(7,8)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7s8;s6s9s10;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,-1.5,0;-.433,4.2604,0;

Duplicates ChEBI189408

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.sdf

Formula	C₁₂H₁₈O
MW	178.27
InChIKey	VBSMBCNJCBKQFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.0374
PSA	20.23
MR	56.6468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.88331
PM7_Total_Energy_ev	-2012.96725
PM7_Electronic_Energy_ev	-12503.76564
PM7_Dipole_Debye	1.64336
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	233.3
PM7_COSMO_Volue_cubic_ang	251.32
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.029885973631893
OPENEYE_Name	2-(4-isopropylphenyl)propan-2-ol
SMILES	c1cc(ccc1C(C)C)C(C)(C)O
Canonical_SMILES	CC(c1ccc(cc1)C(O)(C)C)C
InChI	1/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3
InChI_3D	1S/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,11,5,6,12,13/E:(1,2)(3,4)(5,6)(7,8)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7s8;s6s9s10;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,-1.5,0;-.433,4.2604,0;
Duplicates	ChEBI189408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189408.sdf