CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185662 (100262)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey JGINXZCTOGQYKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.048

PSA 68.15

MR 83.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.32326

PM7_Total_Energy_ev -3778.90497

PM7_Electronic_Energy_ev -26385.73736

PM7_Dipole_Debye 2.36616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 308.65

PM7_COSMO_Volue_cubic_ang 348.11

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.482110467995543

OPENEYE_Name 3-(4-hydroxy-2,3-dimethoxy-phenyl)-2~{H}-chromen-7-ol

SMILES c1cc(cc2c1C=C(CO2)c3ccc(c(c3OC)OC)O)O

Canonical_SMILES COc1c(ccc(c1OC)O)C1=Cc2c(OC1)cc(cc2)O

InChI 1/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3

InChI_3D 1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3

AuxInfo 1/0/N:16,17,1,3,2,4,13,5,15,6,14,9,7,10,8,11,12,19,20,21,22,18/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;s7d13;s14;;;s8s15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.868,-.4978,0;4.3396,-1.5059,0;;5.2021,-2.012,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0747,-1.513,0;5.2134,-.0069,0;6.0848,-.5079,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0812,1.4921,0;7.8168,-.5151,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9371,-2.0191,0;5.2146,.9931,0;6.9528,-.0115,0;.8677,-.9978,0;3.9055,-1.7542,0;-.4327,-.2506,0;5.1993,-2.512,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;6.3307,1.0588,0;5.8317,1.9254,0;6.5145,1.7416,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-1.2998,1.2518,0;6.9336,-2.5191,0;

Duplicates ChEBI185662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	JGINXZCTOGQYKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.048
PSA	68.15
MR	83.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.32326
PM7_Total_Energy_ev	-3778.90497
PM7_Electronic_Energy_ev	-26385.73736
PM7_Dipole_Debye	2.36616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	308.65
PM7_COSMO_Volue_cubic_ang	348.11
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.482110467995543
OPENEYE_Name	3-(4-hydroxy-2,3-dimethoxy-phenyl)-2~{H}-chromen-7-ol
SMILES	c1cc(cc2c1C=C(CO2)c3ccc(c(c3OC)OC)O)O
Canonical_SMILES	COc1c(ccc(c1OC)O)C1=Cc2c(OC1)cc(cc2)O
InChI	1/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
InChI_3D	1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
AuxInfo	1/0/N:16,17,1,3,2,4,13,5,15,6,14,9,7,10,8,11,12,19,20,21,22,18/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;s6;s7d13;s14;;;s8s15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.868,-.4978,0;4.3396,-1.5059,0;;5.2021,-2.012,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0747,-1.513,0;5.2134,-.0069,0;6.0848,-.5079,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.0812,1.4921,0;7.8168,-.5151,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9371,-2.0191,0;5.2146,.9931,0;6.9528,-.0115,0;.8677,-.9978,0;3.9055,-1.7542,0;-.4327,-.2506,0;5.1993,-2.512,0;.8678,2.0138,0;2.6012,-1.0032,0;3.6497,1.4728,0;3.9696,.9156,0;6.3307,1.0588,0;5.8317,1.9254,0;6.5145,1.7416,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-1.2998,1.2518,0;6.9336,-2.5191,0;
Duplicates	ChEBI185662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185662.sdf