CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181952_s0 (97284)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey GPXXZANYPSEVGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.6018

PSA 49.69

MR 68.2648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.14091

PM7_Total_Energy_ev -2916.6936

PM7_Electronic_Energy_ev -19587.78447

PM7_Dipole_Debye 2.80546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 252.24

PM7_COSMO_Volue_cubic_ang 284.4

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.22625

OPENEYE_Name (3~{R},4~{R})-3-(2-hydroxyphenyl)chroman-4-ol

SMILES c1ccc2c(c1)C(C(CO2)c3ccccc3O)O

Canonical_SMILES Oc1ccccc1[C@@H]1COc2c([C@@H]1O)cccc2

InChI 1/C15H14O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-8,12,15-17H,9H2

InChI_3D 1S/C15H14O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-8,12,15-17H,9H2/t12-,15-/m0/s1

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,13,10,9,14,12,11,15,17,18,16/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10s13;s9s14;s11s13;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s17;s18;/rC:;6.5285,1.4128,0;0,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.5433,1.2413,0;.868,1.5138,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;5.8423,-.4768,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.6052,1.5109,0;5.501,-1.4168,0;3.7232,-1.8474,0;-.4327,-.2506,0;6.6992,1.8828,0;-.4338,1.2544,0;7.6663,.737,0;.8677,-.9978,0;5.2222,1.6246,0;.8678,2.0138,0;7.1538,-.6776,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;2.2803,-.8855,0;5.8226,-1.7996,0;3.5507,-2.3167,0;

Duplicates ChEBI181952_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	GPXXZANYPSEVGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.6018
PSA	49.69
MR	68.2648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.14091
PM7_Total_Energy_ev	-2916.6936
PM7_Electronic_Energy_ev	-19587.78447
PM7_Dipole_Debye	2.80546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	252.24
PM7_COSMO_Volue_cubic_ang	284.4
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.22625
OPENEYE_Name	(3~{R},4~{R})-3-(2-hydroxyphenyl)chroman-4-ol
SMILES	c1ccc2c(c1)C(C(CO2)c3ccccc3O)O
Canonical_SMILES	Oc1ccccc1[C@@H]1COc2c([C@@H]1O)cccc2
InChI	1/C15H14O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-8,12,15-17H,9H2
InChI_3D	1S/C15H14O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-8,12,15-17H,9H2/t12-,15-/m0/s1
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,13,10,9,14,12,11,15,17,18,16/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10s13;s9s14;s11s13;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s17;s18;/rC:;6.5285,1.4128,0;0,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.5433,1.2413,0;.868,1.5138,0;6.831,-.2957,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;5.8423,-.4768,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.6052,1.5109,0;5.501,-1.4168,0;3.7232,-1.8474,0;-.4327,-.2506,0;6.6992,1.8828,0;-.4338,1.2544,0;7.6663,.737,0;.8677,-.9978,0;5.2222,1.6246,0;.8678,2.0138,0;7.1538,-.6776,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;2.2803,-.8855,0;5.8226,-1.7996,0;3.5507,-2.3167,0;
Duplicates	ChEBI181952_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181952_s0.sdf