CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188082 (102447)

Formula C₁₇H₁₂O₈

MW 344.28

InChIKey BBZORTSKYSEICL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.3141

PSA 118.59

MR 86.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.66503

PM7_Total_Energy_ev -4609.92503

PM7_Electronic_Energy_ev -32170.33383

PM7_Dipole_Debye 3.11919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 321.34

PM7_COSMO_Volue_cubic_ang 351.66

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.2203168838635494

OPENEYE_Name 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)OCO4)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(c(c1)O)O

InChI 1/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3

InChI_3D 1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,16,5,10,11,7,8,6,12,14,13,9,15,22,23,24,18,25,20,21,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s4;d8;s2;s3d10;d6s9;s5;s6;d13s14;;;d14;s7s13;s8s16;s9s16;s10;s11;s12;s15s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s22;s23;s24;/rC:-1.7328,-.0037,0;-2.6003,-.5012,0;-.8653,-1.5064,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6003,-1.5064,0;-1.7329,-2.0141,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;5.0234,.501,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4679,-2.0038,0;-1.7329,-3.0141,0;2.5998,2.5124,0;-1.5181,1.8763,0;-1.7328,.4963,0;-3.033,-.2505,0;-.4316,-1.7552,0;2.6029,-.9989,0;5.3951,.8354,0;5.3949,.1663,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-3.9001,-1.7525,0;-2.1659,-3.2641,0;2.1665,2.7618,0;

Duplicates ChEBI188082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.sdf

Formula	C₁₇H₁₂O₈
MW	344.28
InChIKey	BBZORTSKYSEICL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.3141
PSA	118.59
MR	86.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.66503
PM7_Total_Energy_ev	-4609.92503
PM7_Electronic_Energy_ev	-32170.33383
PM7_Dipole_Debye	3.11919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	321.34
PM7_COSMO_Volue_cubic_ang	351.66
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.2203168838635494
OPENEYE_Name	6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)OCO4)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(c(c1)O)O
InChI	1/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
InChI_3D	1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,16,5,10,11,7,8,6,12,14,13,9,15,22,23,24,18,25,20,21,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s4;d8;s2;s3d10;d6s9;s5;s6;d13s14;;;d14;s7s13;s8s16;s9s16;s10;s11;s12;s15s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s22;s23;s24;/rC:-1.7328,-.0037,0;-2.6003,-.5012,0;-.8653,-1.5064,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6003,-1.5064,0;-1.7329,-2.0141,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;5.0234,.501,0;-1.521,2.8763,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-3.4679,-2.0038,0;-1.7329,-3.0141,0;2.5998,2.5124,0;-1.5181,1.8763,0;-1.7328,.4963,0;-3.033,-.2505,0;-.4316,-1.7552,0;2.6029,-.9989,0;5.3951,.8354,0;5.3949,.1663,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;-3.9001,-1.7525,0;-2.1659,-3.2641,0;2.1665,2.7618,0;
Duplicates	ChEBI188082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188082.sdf