CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36102 (11738)

Formula C₁₅H₁₄O

MW 210.27

InChIKey QOLIPNRNLBQTAU-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 3.83

logP 3.7529

PSA 9.23

MR 65.08

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.56841

PM7_Total_Energy_ev -2326.2984

PM7_Electronic_Energy_ev -14977.26101

PM7_Dipole_Debye 1.86415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 246.28

PM7_COSMO_Volue_cubic_ang 263.31

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.1714303627407077

OPENEYE_Name (2~{R})-2-phenylchromane

SMILES c1ccc(cc1)C2CCc3ccccc3O2

Canonical_SMILES c1ccc(cc1)[C@H]1CCc2c(O1)cccc2

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

InChI_3D 1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;s10s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;

Duplicates ChEBI36102;ChEBI36103;ChEBI38691_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	QOLIPNRNLBQTAU-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	3.83
logP	3.7529
PSA	9.23
MR	65.08
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.56841
PM7_Total_Energy_ev	-2326.2984
PM7_Electronic_Energy_ev	-14977.26101
PM7_Dipole_Debye	1.86415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	246.28
PM7_COSMO_Volue_cubic_ang	263.31
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.1714303627407077
OPENEYE_Name	(2~{R})-2-phenylchromane
SMILES	c1ccc(cc1)C2CCc3ccccc3O2
Canonical_SMILES	c1ccc(cc1)[C@H]1CCc2c(O1)cccc2
InChI	1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2
InChI_3D	1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s13;s10s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;
Duplicates	ChEBI36102;ChEBI36103;ChEBI38691_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36102.sdf