CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17704 (6565)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey BNNVVTQUWNGKPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 2.01

logP 2.9648

PSA 86.99

MR 80.5478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.63456

PM7_Total_Energy_ev -3724.82025

PM7_Electronic_Energy_ev -23972.03791

PM7_Dipole_Debye 2.99095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 306.85

PM7_COSMO_Volue_cubic_ang 330.66

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.7437712033594934

OPENEYE_Name (5~{Z})-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]furan-2-one

SMILES c1cc(ccc1C2=C(C(=Cc3ccc(cc3)O)OC2=O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/1OC(=O)C(=C1O)c1ccc(cc1)O

InChI 1/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H

InChI_3D 1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,17,10,9,12,11,15,13,14,16,21,20,22,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;s13;s10w15;d16;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s21;s22;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;3.4265,2.5423,0;1.7299,2.9054,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.6368,3.5252,0;1.9403,3.8883,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7727,-2.4331,0;2.8948,4.2032,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;3.1041,5.1811,0;1.5883,-.8097,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7971,2.2066,0;1.2544,2.7508,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;4.113,3.6776,0;1.5682,4.2223,0;2.6359,.9244,0;-2.1587,-3.6984,0;3.5798,5.3349,0;1.3844,-1.2663,0;

Duplicates ChEBI17704;ChEBI149619;ChEBI155902

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	BNNVVTQUWNGKPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	2.01
logP	2.9648
PSA	86.99
MR	80.5478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.63456
PM7_Total_Energy_ev	-3724.82025
PM7_Electronic_Energy_ev	-23972.03791
PM7_Dipole_Debye	2.99095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	306.85
PM7_COSMO_Volue_cubic_ang	330.66
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.7437712033594934
OPENEYE_Name	(5~{Z})-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]furan-2-one
SMILES	c1cc(ccc1C2=C(C(=Cc3ccc(cc3)O)OC2=O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/1OC(=O)C(=C1O)c1ccc(cc1)O
InChI	1/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H
InChI_3D	1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,17,10,9,12,11,15,13,14,16,21,20,22,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;s13;s10w15;d16;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s21;s22;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;3.4265,2.5423,0;1.7299,2.9054,0;-.7726,-2.5336,0;-2.1749,-1.512,0;3.6368,3.5252,0;1.9403,3.8883,0;-.5888,-.8082,0;2.4741,2.2373,0;-1.7727,-2.4331,0;2.8948,4.2032,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;3.1041,5.1811,0;1.5883,-.8097,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7971,2.2066,0;1.2544,2.7508,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;4.113,3.6776,0;1.5682,4.2223,0;2.6359,.9244,0;-2.1587,-3.6984,0;3.5798,5.3349,0;1.3844,-1.2663,0;
Duplicates	ChEBI17704;ChEBI149619;ChEBI155902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17704.sdf