CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192066 (105754)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey FPRFNXQLWQOWED-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 2.28

logP 3.1195

PSA 38.69

MR 73.595

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.51662

PM7_Total_Energy_ev -3066.63729

PM7_Electronic_Energy_ev -20098.52382

PM7_Dipole_Debye 3.22095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 282.05

PM7_COSMO_Volue_cubic_ang 304.94

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.2273593910073988

OPENEYE_Name (3~{S})-3-(4-methoxyphenyl)chroman-7-ol

SMILES c1cc(ccc1C2Cc3ccc(cc3OC2)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O

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

InChI_3D 1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:16,3,1,2,6,4,5,13,7,14,8,9,15,12,11,10,18,19,17/E:(3,4)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;;s8s13s14;;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:4.8027,1.1078,0;5.1002,-.6015,0;.868,-.4978,0;5.793,1.2802,0;6.0905,-.4291,0;;.868,1.5138,0;4.4613,.1679,0;1.736,-.0012,0;1.7374,1.0057,0;6.4419,.5126,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.7712,1.623,0;2.6052,1.5109,0;-.8675,1.5031,0;7.4271,.6841,0;4.4816,1.4911,0;4.9274,-1.0707,0;.8677,-.9978,0;5.9636,1.7502,0;6.4099,-.8138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.3017,1.795,0;8.2407,1.4509,0;7.9433,2.0925,0;-1.2998,1.2518,0;

Duplicates ChEBI192066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	FPRFNXQLWQOWED-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	2.28
logP	3.1195
PSA	38.69
MR	73.595
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.51662
PM7_Total_Energy_ev	-3066.63729
PM7_Electronic_Energy_ev	-20098.52382
PM7_Dipole_Debye	3.22095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	282.05
PM7_COSMO_Volue_cubic_ang	304.94
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.2273593910073988
OPENEYE_Name	(3~{S})-3-(4-methoxyphenyl)chroman-7-ol
SMILES	c1cc(ccc1C2Cc3ccc(cc3OC2)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O
InChI	1/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3
InChI_3D	1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:16,3,1,2,6,4,5,13,7,14,8,9,15,12,11,10,18,19,17/E:(3,4)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;;s8s13s14;;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:4.8027,1.1078,0;5.1002,-.6015,0;.868,-.4978,0;5.793,1.2802,0;6.0905,-.4291,0;;.868,1.5138,0;4.4613,.1679,0;1.736,-.0012,0;1.7374,1.0057,0;6.4419,.5126,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.7712,1.623,0;2.6052,1.5109,0;-.8675,1.5031,0;7.4271,.6841,0;4.4816,1.4911,0;4.9274,-1.0707,0;.8677,-.9978,0;5.9636,1.7502,0;6.4099,-.8138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.3017,1.795,0;8.2407,1.4509,0;7.9433,2.0925,0;-1.2998,1.2518,0;
Duplicates	ChEBI192066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192066.sdf