CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191886_s0 (105608)

Formula C₉H₁₂O

MW 136.19

InChIKey JESIHYIJKKUWIS-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.96

logP 2.0483

PSA 20.23

MR 42.3428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41202

PM7_Total_Energy_ev -1562.97403

PM7_Electronic_Energy_ev -8057.08088

PM7_Dipole_Debye 1.73971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 184.38

PM7_COSMO_Volue_cubic_ang 184.89

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 2.0916948525553574

OPENEYE_Name (1~{R})-1-(p-tolyl)ethanol

SMILES c1cc(ccc1C)C(C)O

Canonical_SMILES Cc1ccc(cc1)[C@H](O)C

InChI 1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3

InChI_3D 1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,6,10/E:(3,4)(5,6)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,3.0104,0;.433,4.2604,0;

Duplicates ChEBI191886_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.sdf

Formula	C₉H₁₂O
MW	136.19
InChIKey	JESIHYIJKKUWIS-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.96
logP	2.0483
PSA	20.23
MR	42.3428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41202
PM7_Total_Energy_ev	-1562.97403
PM7_Electronic_Energy_ev	-8057.08088
PM7_Dipole_Debye	1.73971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	184.38
PM7_COSMO_Volue_cubic_ang	184.89
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	2.0916948525553574
OPENEYE_Name	(1~{R})-1-(p-tolyl)ethanol
SMILES	c1cc(ccc1C)C(C)O
Canonical_SMILES	Cc1ccc(cc1)[C@H](O)C
InChI	1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
InChI_3D	1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,6,10/E:(3,4)(5,6)/rA:22cCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,3.0104,0;.433,4.2604,0;
Duplicates	ChEBI191886_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191886_s0.sdf