CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34434 (10948)

Formula C₉H₁₂O

MW 136.19

InChIKey KLSLBUSXWBJMEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

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 2.22

logP 2.3447

PSA 20.23

MR 43.045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.09135

PM7_Total_Energy_ev -1563.00819

PM7_Electronic_Energy_ev -7927.55989

PM7_Dipole_Debye 1.62607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 186.61

PM7_COSMO_Volue_cubic_ang 184.74

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.202744546656384

OPENEYE_Name 4-propylphenol

SMILES c1cc(ccc1CCC)O

Canonical_SMILES CCCc1ccc(cc1)O

InChI 1/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

InChI_3D 1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10/E:(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;-.433,3.2604,0;

Duplicates ChEBI34434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	KLSLBUSXWBJMEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
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	2.22
logP	2.3447
PSA	20.23
MR	43.045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.09135
PM7_Total_Energy_ev	-1563.00819
PM7_Electronic_Energy_ev	-7927.55989
PM7_Dipole_Debye	1.62607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	186.61
PM7_COSMO_Volue_cubic_ang	184.74
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.202744546656384
OPENEYE_Name	4-propylphenol
SMILES	c1cc(ccc1CCC)O
Canonical_SMILES	CCCc1ccc(cc1)O
InChI	1/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
InChI_3D	1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10/E:(4,5)(6,7)/rA:22nCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;-.433,3.2604,0;
Duplicates	ChEBI34434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34434.sdf