CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178320_s0 (94449)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey GRHSSRUEUOYZIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.7559

PSA 86.99

MR 76.3775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.89332

PM7_Total_Energy_ev -3630.88517

PM7_Electronic_Energy_ev -24465.45659

PM7_Dipole_Debye 4.69798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 288.02

PM7_COSMO_Volue_cubic_ang 320.24

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.9160522021456803

OPENEYE_Name (2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methyl-chroman-4-one

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)C)O

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

InChI 1/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3

InChI_3D 1S/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3/t8-,16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,19,20,21,17,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;s15;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.7837,4.3558,0;5.4125,3.7581,0;.868,1.5138,0;;1.736,-.0012,0;4.0803,2.6463,0;1.7374,1.0057,0;4.773,4.5336,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.1175,5.4723,0;-.8675,1.5031,0;.8675,-1.4978,0;2.9449,3.326,0;5.3859,2.4301,0;3.4622,4.7388,0;5.9054,3.8421,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.7972,5.8562,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI178320_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	GRHSSRUEUOYZIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.7559
PSA	86.99
MR	76.3775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.89332
PM7_Total_Energy_ev	-3630.88517
PM7_Electronic_Energy_ev	-24465.45659
PM7_Dipole_Debye	4.69798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	288.02
PM7_COSMO_Volue_cubic_ang	320.24
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.9160522021456803
OPENEYE_Name	(2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methyl-chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1C)O
InChI	1/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3
InChI_3D	1S/C16H14O5/c1-8-15(20)14-12(19)6-11(18)7-13(14)21-16(8)9-2-4-10(17)5-3-9/h2-8,16-19H,1H3/t8-,16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,19,20,21,17,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;s15;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.7837,4.3558,0;5.4125,3.7581,0;.868,1.5138,0;;1.736,-.0012,0;4.0803,2.6463,0;1.7374,1.0057,0;4.773,4.5336,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.1175,5.4723,0;-.8675,1.5031,0;.8675,-1.4978,0;2.9449,3.326,0;5.3859,2.4301,0;3.4622,4.7388,0;5.9054,3.8421,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.7972,5.8562,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI178320_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178320_s0.sdf