CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2267 (517)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey KFUMHIDDQQILEL-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 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.4585

PSA 29.46

MR 67.103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.33913

PM7_Total_Energy_ev -2621.74479

PM7_Electronic_Energy_ev -16769.47533

PM7_Dipole_Debye 2.42864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 256.4

PM7_COSMO_Volue_cubic_ang 274.03

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.2107591972294767

OPENEYE_Name (2~{S})-2-phenylchroman-7-ol

SMILES c1ccc(cc1)C2CCc3ccc(cc3O2)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H](CC2)c1ccccc1

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

InChI_3D 1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,14,8,9,10,12,15,11,17,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;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;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;

Duplicates ChEBI2267

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	KFUMHIDDQQILEL-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	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.4585
PSA	29.46
MR	67.103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.33913
PM7_Total_Energy_ev	-2621.74479
PM7_Electronic_Energy_ev	-16769.47533
PM7_Dipole_Debye	2.42864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	256.4
PM7_COSMO_Volue_cubic_ang	274.03
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.2107591972294767
OPENEYE_Name	(2~{S})-2-phenylchroman-7-ol
SMILES	c1ccc(cc1)C2CCc3ccc(cc3O2)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H](CC2)c1ccccc1
InChI	1/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2
InChI_3D	1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,14,8,9,10,12,15,11,17,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;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;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;
Duplicates	ChEBI2267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2267.sdf