CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183564_s0 (98372)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey NLIIKGCVOJPMQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.5221

PSA 69.92

MR 71.149

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.21929

PM7_Total_Energy_ev -3212.20666

PM7_Electronic_Energy_ev -20409.22265

PM7_Dipole_Debye 3.18645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 273.72

PM7_COSMO_Volue_cubic_ang 297.34

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.2975948736637513

OPENEYE_Name (3~{R})-3-(4-hydroxyphenyl)chromane-6,7-diol

SMILES c1cc(ccc1C2Cc3cc(c(cc3OC2)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1COc2c(C1)cc(c(c2)O)O

InChI 1/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2

InChI_3D 1S/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2/t11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,5,6,14,7,8,15,10,11,12,9,17,18,19,16/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s13s14;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s19;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,-.4978,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;8.166,.8127,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8677,-.9978,0;.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;8.338,1.2821,0;-.8646,-1.0013,0;-1.2998,1.2518,0;

Duplicates ChEBI183564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	NLIIKGCVOJPMQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.5221
PSA	69.92
MR	71.149
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.21929
PM7_Total_Energy_ev	-3212.20666
PM7_Electronic_Energy_ev	-20409.22265
PM7_Dipole_Debye	3.18645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	273.72
PM7_COSMO_Volue_cubic_ang	297.34
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.2975948736637513
OPENEYE_Name	(3~{R})-3-(4-hydroxyphenyl)chromane-6,7-diol
SMILES	c1cc(ccc1C2Cc3cc(c(cc3OC2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1COc2c(C1)cc(c(c2)O)O
InChI	1/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2
InChI_3D	1S/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2/t11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,5,6,14,7,8,15,10,11,12,9,17,18,19,16/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s13s14;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s17;s18;s19;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,-.4978,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;7.1808,.6412,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;8.166,.8127,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8677,-.9978,0;.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;8.338,1.2821,0;-.8646,-1.0013,0;-1.2998,1.2518,0;
Duplicates	ChEBI183564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183564_s0.sdf