CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15605_s0 (5008)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey YTMFRMLVZQOBDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 2.88

logP 3.2438

PSA 29.46

MR 66.2418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.73507

PM7_Total_Energy_ev -2621.45142

PM7_Electronic_Energy_ev -16988.56905

PM7_Dipole_Debye 2.621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 255.05

PM7_COSMO_Volue_cubic_ang 274.68

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 2.2934449551569505

OPENEYE_Name (2~{S},4~{S})-2-phenylchroman-4-ol

SMILES c1ccc(cc1)C2CC(c3ccccc3O2)O

Canonical_SMILES O[C@H]1C[C@H](Oc2c1cccc2)c1ccccc1

InChI 1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2

InChI_3D 1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,15,12,14,17,16/E:(2,3)(6,7)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s13;s11s13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s17;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;;0,1.0057,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,-.4978,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;-.4327,-.2506,0;-.4338,1.2544,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;3.5507,-2.3167,0;

Duplicates ChEBI15605_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	YTMFRMLVZQOBDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	2.88
logP	3.2438
PSA	29.46
MR	66.2418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.73507
PM7_Total_Energy_ev	-2621.45142
PM7_Electronic_Energy_ev	-16988.56905
PM7_Dipole_Debye	2.621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	255.05
PM7_COSMO_Volue_cubic_ang	274.68
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	2.2934449551569505
OPENEYE_Name	(2~{S},4~{S})-2-phenylchroman-4-ol
SMILES	c1ccc(cc1)C2CC(c3ccccc3O2)O
Canonical_SMILES	O[C@H]1C[C@H](Oc2c1cccc2)c1ccccc1
InChI	1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2
InChI_3D	1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,15,12,14,17,16/E:(2,3)(6,7)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s13;s11s13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s17;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;;0,1.0057,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,-.4978,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;-.4327,-.2506,0;-.4338,1.2544,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;3.5507,-2.3167,0;
Duplicates	ChEBI15605_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15605_s0.sdf