CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34378 (10908)

Formula C₁₄H₁₄O

MW 198.26

InChIKey YTLSTADDHMJUMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 3.11

logP 3.1774

PSA 20.23

MR 62.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.77095

PM7_Total_Energy_ev -2203.72731

PM7_Electronic_Energy_ev -13090.86793

PM7_Dipole_Debye 1.33611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 246.88

PM7_COSMO_Volue_cubic_ang 261.7

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.265000441111601

OPENEYE_Name 4-(2-phenylethyl)phenol

SMILES c1ccc(cc1)CCc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)CCc1ccccc1

InChI 1/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2

InChI_3D 1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15/E:(2,3)(4,5)(8,9)(10,11)/rA:29nCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,8.2708,0;

Duplicates ChEBI34378

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.sdf

Formula	C₁₄H₁₄O
MW	198.26
InChIKey	YTLSTADDHMJUMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	3.11
logP	3.1774
PSA	20.23
MR	62.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.77095
PM7_Total_Energy_ev	-2203.72731
PM7_Electronic_Energy_ev	-13090.86793
PM7_Dipole_Debye	1.33611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	246.88
PM7_COSMO_Volue_cubic_ang	261.7
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.265000441111601
OPENEYE_Name	4-(2-phenylethyl)phenol
SMILES	c1ccc(cc1)CCc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)CCc1ccccc1
InChI	1/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2
InChI_3D	1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15/E:(2,3)(4,5)(8,9)(10,11)/rA:29nCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,8.2708,0;
Duplicates	ChEBI34378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34378.sdf