CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2507 (627)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey RSYUFYQTACJFML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.8405

PSA 90.15

MR 72.3108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.24906

PM7_Total_Energy_ev -3507.77079

PM7_Electronic_Energy_ev -22929.9652

PM7_Dipole_Debye 2.17893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 281.37

PM7_COSMO_Volue_cubic_ang 306.72

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 2.2890039215686273

OPENEYE_Name (2~{R},3~{S})-2-(4-hydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(ccc1C2C(Cc3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O

InChI 1/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2

InChI_3D 1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,13,7,10,11,8,12,15,9,14,17,18,19,20,16/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s7;s13s14;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s18;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;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;.868,-.4978,0;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;.8675,-1.4978,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;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;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI2507;ChEBI31028;ChEBI181768_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	RSYUFYQTACJFML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.8405
PSA	90.15
MR	72.3108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.24906
PM7_Total_Energy_ev	-3507.77079
PM7_Electronic_Energy_ev	-22929.9652
PM7_Dipole_Debye	2.17893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	281.37
PM7_COSMO_Volue_cubic_ang	306.72
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	2.2890039215686273
OPENEYE_Name	(2~{R},3~{S})-2-(4-hydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(ccc1C2C(Cc3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O
InChI	1/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2
InChI_3D	1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,13,7,10,11,8,12,15,9,14,17,18,19,20,16/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s7;s13s14;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s18;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;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;.868,-.4978,0;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;.8675,-1.4978,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;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;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI2507;ChEBI31028;ChEBI181768_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2507.sdf