CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3185 (1084)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey JTPMXGZHRQYFTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.4671

PSA 38.69

MR 73.595

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.36138

PM7_Total_Energy_ev -3066.67255

PM7_Electronic_Energy_ev -20226.75352

PM7_Dipole_Debye 2.63534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 285.72

PM7_COSMO_Volue_cubic_ang 305.69

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.1612716063348416

OPENEYE_Name (2~{S})-2-(4-methoxyphenyl)chroman-7-ol

SMILES c1cc(ccc1C2CCc3ccc(cc3O2)O)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O

InChI 1/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3

InChI_3D 1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:16,3,1,2,13,6,4,5,14,7,8,9,12,11,15,10,18,19,17/E:(3,4)(7,8)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s13;s8s14;;s10s15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:5.8423,1.4628,0;5.5376,-.2453,0;.868,-.4978,0;6.8319,1.2862,0;6.5272,-.4218,0;;.868,1.5138,0;5.2002,.6961,0;1.736,-.0012,0;1.7374,1.0057,0;7.1794,.3431,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.8081,.9322,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1638,.1675,0;5.6716,1.9327,0;5.2149,-.6272,0;.8677,-.9978,0;7.1529,1.6696,0;6.6959,-.8925,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;8.4258,1.2544,0;9.1905,.6101,0;9.1303,1.3146,0;-1.2998,1.2518,0;

Duplicates ChEBI3185

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	JTPMXGZHRQYFTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.4671
PSA	38.69
MR	73.595
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.36138
PM7_Total_Energy_ev	-3066.67255
PM7_Electronic_Energy_ev	-20226.75352
PM7_Dipole_Debye	2.63534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	285.72
PM7_COSMO_Volue_cubic_ang	305.69
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.1612716063348416
OPENEYE_Name	(2~{S})-2-(4-methoxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2CCc3ccc(cc3O2)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O
InChI	1/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3
InChI_3D	1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:16,3,1,2,13,6,4,5,14,7,8,9,12,11,15,10,18,19,17/E:(3,4)(7,8)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s13;s8s14;;s10s15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:5.8423,1.4628,0;5.5376,-.2453,0;.868,-.4978,0;6.8319,1.2862,0;6.5272,-.4218,0;;.868,1.5138,0;5.2002,.6961,0;1.736,-.0012,0;1.7374,1.0057,0;7.1794,.3431,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.8081,.9322,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1638,.1675,0;5.6716,1.9327,0;5.2149,-.6272,0;.8677,-.9978,0;7.1529,1.6696,0;6.6959,-.8925,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;8.4258,1.2544,0;9.1905,.6101,0;9.1303,1.3146,0;-1.2998,1.2518,0;
Duplicates	ChEBI3185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3185.sdf