CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184817_s0 (99510)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey RHYGXRGFSFQNLC-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 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.1349

PSA 69.92

MR 70.2878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.64158

PM7_Total_Energy_ev -3212.29906

PM7_Electronic_Energy_ev -20777.74676

PM7_Dipole_Debye 1.93215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 273.67

PM7_COSMO_Volue_cubic_ang 297.44

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.2887680285778074

OPENEYE_Name (2~{R},3~{S})-2-(4-hydroxyphenyl)chromane-3,7-diol

SMILES c1cc(ccc1C2C(Cc3ccc(cc3O2)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C[C@@H]1O

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

InChI_3D 1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2/t13-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,8,9,11,12,15,10,14,17,18,19,16/E:(1,2)(4,5)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8;s13s14;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s17;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;5.5207,-.0873,0;

Duplicates ChEBI184817_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	RHYGXRGFSFQNLC-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	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.1349
PSA	69.92
MR	70.2878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.64158
PM7_Total_Energy_ev	-3212.29906
PM7_Electronic_Energy_ev	-20777.74676
PM7_Dipole_Debye	1.93215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	273.67
PM7_COSMO_Volue_cubic_ang	297.44
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.2887680285778074
OPENEYE_Name	(2~{R},3~{S})-2-(4-hydroxyphenyl)chromane-3,7-diol
SMILES	c1cc(ccc1C2C(Cc3ccc(cc3O2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C[C@@H]1O
InChI	1/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2
InChI_3D	1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2/t13-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,8,9,11,12,15,10,14,17,18,19,16/E:(1,2)(4,5)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8;s13s14;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s17;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;5.5207,-.0873,0;
Duplicates	ChEBI184817_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184817_s0.sdf