CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27628 (7731)

Formula C₁₀H₁₄O

MW 150.22

InChIKey OIGWAXDAPKFNCQ-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 3

Unbranched_Chain 2

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 2.21

logP 2.3023

PSA 20.23

MR 47.1498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.82689

PM7_Total_Energy_ev -1712.72413

PM7_Electronic_Energy_ev -9352.44315

PM7_Dipole_Debye 1.75471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 201.79

PM7_COSMO_Volue_cubic_ang 206.38

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.0912695460277426

OPENEYE_Name (4-isopropylphenyl)methanol

SMILES c1cc(ccc1CO)C(C)C

Canonical_SMILES OCc1ccc(cc1)C(C)C

InChI 1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

InChI_3D 1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;.5,-1,0;-.5,-1,0;0,3.5104,0;.433,-2.25,0;

Duplicates ChEBI27628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	OIGWAXDAPKFNCQ-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	3
Unbranched_Chain	2
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	2.21
logP	2.3023
PSA	20.23
MR	47.1498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.82689
PM7_Total_Energy_ev	-1712.72413
PM7_Electronic_Energy_ev	-9352.44315
PM7_Dipole_Debye	1.75471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	201.79
PM7_COSMO_Volue_cubic_ang	206.38
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.0912695460277426
OPENEYE_Name	(4-isopropylphenyl)methanol
SMILES	c1cc(ccc1CO)C(C)C
Canonical_SMILES	OCc1ccc(cc1)C(C)C
InChI	1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
InChI_3D	1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-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;.5,-1,0;-.5,-1,0;0,3.5104,0;.433,-2.25,0;
Duplicates	ChEBI27628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27628.sdf