CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36099_s0 (11736)

Formula C₁₅H₁₄O

MW 210.27

InChIKey PFEQKJXHQOTTKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.601

PSA 9.23

MR 65.08

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.78378

PM7_Total_Energy_ev -2326.20582

PM7_Electronic_Energy_ev -15308.71693

PM7_Dipole_Debye 1.57599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 238.48

PM7_COSMO_Volue_cubic_ang 263.67

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.1100728029551217

OPENEYE_Name (4~{R})-4-phenylchromane

SMILES c1ccc(cc1)C2c3ccccc3OCC2

Canonical_SMILES c1ccc(cc1)[C@H]1CCOc2c1cccc2

InChI 1/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2

InChI_3D 1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,15,11,12,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s10s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;;0,1.0057,0;3.382,-2.7928,0;4.7146,-1.6818,0;.868,-.4978,0;.868,1.5138,0;3.7232,-1.8474,0;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;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;-.4327,-.2506,0;-.4338,1.2544,0;2.8896,-2.8795,0;4.8885,-1.213,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;

Duplicates ChEBI36099_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	PFEQKJXHQOTTKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.601
PSA	9.23
MR	65.08
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.78378
PM7_Total_Energy_ev	-2326.20582
PM7_Electronic_Energy_ev	-15308.71693
PM7_Dipole_Debye	1.57599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	238.48
PM7_COSMO_Volue_cubic_ang	263.67
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.1100728029551217
OPENEYE_Name	(4~{R})-4-phenylchromane
SMILES	c1ccc(cc1)C2c3ccccc3OCC2
Canonical_SMILES	c1ccc(cc1)[C@H]1CCOc2c1cccc2
InChI	1/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2
InChI_3D	1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,15,11,12,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s10s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;;0,1.0057,0;3.382,-2.7928,0;4.7146,-1.6818,0;.868,-.4978,0;.868,1.5138,0;3.7232,-1.8474,0;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;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;-.4327,-.2506,0;-.4338,1.2544,0;2.8896,-2.8795,0;4.8885,-1.213,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;
Duplicates	ChEBI36099_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36099_s0.sdf