CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27945_s0 (7930)

Formula C₁₅H₁₂O₂

MW 224.26

InChIKey RTRZOHKLISMNRD-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 2.78

logP 3.0455

PSA 26.3

MR 65.5015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.17656

PM7_Total_Energy_ev -2594.25937

PM7_Electronic_Energy_ev -16409.69052

PM7_Dipole_Debye 2.14178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 247.93

PM7_COSMO_Volue_cubic_ang 268.67

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.9089113489269898

OPENEYE_Name (3~{R})-3-phenylchroman-4-one

SMILES c1ccc(cc1)C2C(=O)c3ccccc3OC2

Canonical_SMILES O=C1[C@@H](COc2c1cccc2)c1ccccc1

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

InChI_3D 1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m0/s1

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,14,11,10,15,12,13,16,17/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s13s14;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:7.1808,.6412,0;;6.8394,-.2988,0;6.5419,1.4105,0;0,1.0057,0;.868,-.4978,0;5.8491,-.4711,0;5.5516,1.2382,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6734,.7269,0;-.4327,-.2506,0;7.1605,-.682,0;6.7147,1.8797,0;-.4338,1.2544,0;.8677,-.9978,0;5.6784,-.9411,0;5.2322,1.6228,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;

Duplicates ChEBI27945_s0;ChEBI85935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.sdf

Formula	C₁₅H₁₂O₂
MW	224.26
InChIKey	RTRZOHKLISMNRD-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	2.78
logP	3.0455
PSA	26.3
MR	65.5015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.17656
PM7_Total_Energy_ev	-2594.25937
PM7_Electronic_Energy_ev	-16409.69052
PM7_Dipole_Debye	2.14178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	247.93
PM7_COSMO_Volue_cubic_ang	268.67
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.9089113489269898
OPENEYE_Name	(3~{R})-3-phenylchroman-4-one
SMILES	c1ccc(cc1)C2C(=O)c3ccccc3OC2
Canonical_SMILES	O=C1[C@@H](COc2c1cccc2)c1ccccc1
InChI	1/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2
InChI_3D	1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m0/s1
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,14,11,10,15,12,13,16,17/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s13s14;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;/rC:7.1808,.6412,0;;6.8394,-.2988,0;6.5419,1.4105,0;0,1.0057,0;.868,-.4978,0;5.8491,-.4711,0;5.5516,1.2382,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6734,.7269,0;-.4327,-.2506,0;7.1605,-.682,0;6.7147,1.8797,0;-.4338,1.2544,0;.8677,-.9978,0;5.6784,-.9411,0;5.2322,1.6228,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;
Duplicates	ChEBI27945_s0;ChEBI85935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27945_s0.sdf