CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5070_s0 (2134)

Formula C₁₅H₁₂O₂

MW 224.26

InChIKey ZONYXWQDUYMKFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.3931

PSA 26.3

MR 65.5015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.87998

PM7_Total_Energy_ev -2594.38076

PM7_Electronic_Energy_ev -16335.79696

PM7_Dipole_Debye 2.39819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 249.86

PM7_COSMO_Volue_cubic_ang 268.43

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 2.9133689041718767

OPENEYE_Name (2~{R})-2-phenylchroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3ccccc3O2

Canonical_SMILES O=C1C[C@@H](Oc2c1cccc2)c1ccccc1

InChI 1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

InChI_3D 1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,14,11,10,13,12,15,16,17/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s14;d13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:4.5146,3.8295,0;;5.1576,3.0636,0;3.5288,3.6613,0;0,1.0057,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.6869,4.2989,0;-.4327,-.2506,0;5.6501,3.1498,0;3.209,4.0457,0;-.4338,1.2544,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;

Duplicates ChEBI5070_s0;ChEBI15606;ChEBI36105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.sdf

Formula	C₁₅H₁₂O₂
MW	224.26
InChIKey	ZONYXWQDUYMKFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.3931
PSA	26.3
MR	65.5015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.87998
PM7_Total_Energy_ev	-2594.38076
PM7_Electronic_Energy_ev	-16335.79696
PM7_Dipole_Debye	2.39819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	249.86
PM7_COSMO_Volue_cubic_ang	268.43
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	2.9133689041718767
OPENEYE_Name	(2~{R})-2-phenylchroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3ccccc3O2
Canonical_SMILES	O=C1C[C@@H](Oc2c1cccc2)c1ccccc1
InChI	1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
InChI_3D	1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,14,11,10,13,12,15,16,17/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s13;s11s14;d13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:4.5146,3.8295,0;;5.1576,3.0636,0;3.5288,3.6613,0;0,1.0057,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.6869,4.2989,0;-.4327,-.2506,0;5.6501,3.1498,0;3.209,4.0457,0;-.4338,1.2544,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;
Duplicates	ChEBI5070_s0;ChEBI15606;ChEBI36105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5070_s0.sdf