CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36028 (11717)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey PMNXCGMIMVLCRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.6583

PSA 40.46

MR 70.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.07577

PM7_Total_Energy_ev -2621.5593

PM7_Electronic_Energy_ev -15981.46472

PM7_Dipole_Debye 2.8649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 265.85

PM7_COSMO_Volue_cubic_ang 286.59

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.305794236830257

OPENEYE_Name 4-[(~{E})-2-(4-hydroxyphenyl)prop-1-enyl]phenol

SMILES c1cc(ccc1C=C(c2ccc(cc2)O)C)O

Canonical_SMILES Oc1ccc(cc1)/C=C(/c1ccc(cc1)O)C

InChI 1/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3

InChI_3D 1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,13,14,9,10,11,12,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;0,-1.75,0;-.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;.433,-2,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.433,3.2604,0;-.433,-6.5104,0;

Duplicates ChEBI36028

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	PMNXCGMIMVLCRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.6583
PSA	40.46
MR	70.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.07577
PM7_Total_Energy_ev	-2621.5593
PM7_Electronic_Energy_ev	-15981.46472
PM7_Dipole_Debye	2.8649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	265.85
PM7_COSMO_Volue_cubic_ang	286.59
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.305794236830257
OPENEYE_Name	4-[(~{E})-2-(4-hydroxyphenyl)prop-1-enyl]phenol
SMILES	c1cc(ccc1C=C(c2ccc(cc2)O)C)O
Canonical_SMILES	Oc1ccc(cc1)/C=C(/c1ccc(cc1)O)C
InChI	1/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3
InChI_3D	1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,13,14,9,10,11,12,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-3.7475,0;-1.7335,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-4.7527,0;-1.7335,-4.7527,0;;-.866,-3.25,0;0,2.0104,0;-.866,-5.2604,0;0,-1.75,0;-.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-3.4969,0;-2.1662,-3.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.0014,0;-2.1673,-5.0014,0;.433,-2,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.433,3.2604,0;-.433,-6.5104,0;
Duplicates	ChEBI36028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36028.sdf