CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190348_s0 (104417)

Formula C₁₆H₁₆O₂

MW 240.3

InChIKey GOVMCUYLTRFDIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.442

PSA 29.46

MR 73.4808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.84004

PM7_Total_Energy_ev -2770.611

PM7_Electronic_Energy_ev -17578.52499

PM7_Dipole_Debye 0.9849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 289.5

PM7_COSMO_Volue_cubic_ang 306.85

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.4841349485018727

OPENEYE_Name (~{E},1~{R})-1-(4-methoxyphenyl)-3-phenyl-prop-2-en-1-ol

SMILES c1ccc(cc1)C=CC(c2ccc(cc2)OC)O

Canonical_SMILES COc1ccc(cc1)[C@@H](/C=C/c1ccccc1)O

InChI 1/C16H16O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12,16-17H,1H3

InChI_3D 1S/C16H16O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12,16-17H,1H3/b12-7+/t16-/m1/s1

AuxInfo 1/0/N:15,1,2,3,4,5,13,6,7,8,9,14,10,11,12,16,17,18/E:(3,4)(5,6)(8,9)(10,11)/rA:34cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;;s11s14;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;0,2.0104,0;.866,5.5104,0;.866,7.5208,0;0,3.0104,0;.866,3.5104,0;1.732,9.0208,0;.866,4.5104,0;1.866,4.5104,0;.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-.433,3.2604,0;1.299,3.2604,0;1.982,8.5878,0;1.482,9.4538,0;2.1651,9.2708,0;.366,4.5104,0;2.116,4.0774,0;

Duplicates ChEBI190348_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.sdf

Formula	C₁₆H₁₆O₂
MW	240.3
InChIKey	GOVMCUYLTRFDIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.442
PSA	29.46
MR	73.4808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.84004
PM7_Total_Energy_ev	-2770.611
PM7_Electronic_Energy_ev	-17578.52499
PM7_Dipole_Debye	0.9849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	289.5
PM7_COSMO_Volue_cubic_ang	306.85
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.4841349485018727
OPENEYE_Name	(~{E},1~{R})-1-(4-methoxyphenyl)-3-phenyl-prop-2-en-1-ol
SMILES	c1ccc(cc1)C=CC(c2ccc(cc2)OC)O
Canonical_SMILES	COc1ccc(cc1)[C@@H](/C=C/c1ccccc1)O
InChI	1/C16H16O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12,16-17H,1H3
InChI_3D	1S/C16H16O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12,16-17H,1H3/b12-7+/t16-/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,13,6,7,8,9,14,10,11,12,16,17,18/E:(3,4)(5,6)(8,9)(10,11)/rA:34cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;;s11s14;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;0,2.0104,0;.866,5.5104,0;.866,7.5208,0;0,3.0104,0;.866,3.5104,0;1.732,9.0208,0;.866,4.5104,0;1.866,4.5104,0;.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-.433,3.2604,0;1.299,3.2604,0;1.982,8.5878,0;1.482,9.4538,0;2.1651,9.2708,0;.366,4.5104,0;2.116,4.0774,0;
Duplicates	ChEBI190348_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190348_s0.sdf