CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193321 (106676)

Formula C₁₇H₁₂O₈

MW 344.28

InChIKey NOZQEJFGIXKUPM-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 0.64

logP 2.3141

PSA 118.59

MR 86.544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.1147

PM7_Total_Energy_ev -4609.93632

PM7_Electronic_Energy_ev -32467.88494

PM7_Dipole_Debye 1.91486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 320.94

PM7_COSMO_Volue_cubic_ang 352.74

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.1844175214771124

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(cc3O)OCO4)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc1c2OCO1)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:17,1,2,3,4,16,5,10,11,12,7,6,14,13,9,8,15,22,23,24,18,25,20,21,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4;s6;s7d8;s2;s3d10;s4d6;s5;s6;d13s14;;;d14;s8s13;s7s16;s9s16;s10;s11;s12;s15s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s22;s23;s24;/rC:-1.7328,1.0018,0;-2.6025,1.4956,0;-.8718,2.5083,0;3.4748,.0022,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;-2.6068,2.5007,0;-1.7415,3.0122,0;2.6038,-.4989,0;0,1.0056,0;.8679,-.4978,0;;3.817,2.5999,0;-.8639,-1.5012,0;.8676,-1.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;-3.4765,2.9944,0;-1.7459,4.0122,0;2.6037,-1.4989,0;-.8653,-.5012,0;-1.7306,.5018,0;-3.034,1.2431,0;-.4392,2.7589,0;3.9079,-.2477,0;3.7146,3.0893,0;4.293,2.7529,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-3.9076,2.7413,0;-2.18,4.2603,0;3.0367,-1.749,0;

Duplicates ChEBI193321

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.sdf

Formula	C₁₇H₁₂O₈
MW	344.28
InChIKey	NOZQEJFGIXKUPM-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	0.64
logP	2.3141
PSA	118.59
MR	86.544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.1147
PM7_Total_Energy_ev	-4609.93632
PM7_Electronic_Energy_ev	-32467.88494
PM7_Dipole_Debye	1.91486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	320.94
PM7_COSMO_Volue_cubic_ang	352.74
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.1844175214771124
OPENEYE_Name	8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-[1,3]dioxolo[4,5-h]chromen-6-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(cc3O)OCO4)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc1c2OCO1)c1ccc(c(c1)O)O
InChI	1/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
InChI_3D	1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,16,5,10,11,12,7,6,14,13,9,8,15,22,23,24,18,25,20,21,19/rA:37nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4;s6;s7d8;s2;s3d10;s4d6;s5;s6;d13s14;;;d14;s8s13;s7s16;s9s16;s10;s11;s12;s15s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s22;s23;s24;/rC:-1.7328,1.0018,0;-2.6025,1.4956,0;-.8718,2.5083,0;3.4748,.0022,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;-2.6068,2.5007,0;-1.7415,3.0122,0;2.6038,-.4989,0;0,1.0056,0;.8679,-.4978,0;;3.817,2.5999,0;-.8639,-1.5012,0;.8676,-1.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;-3.4765,2.9944,0;-1.7459,4.0122,0;2.6037,-1.4989,0;-.8653,-.5012,0;-1.7306,.5018,0;-3.034,1.2431,0;-.4392,2.7589,0;3.9079,-.2477,0;3.7146,3.0893,0;4.293,2.7529,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-3.9076,2.7413,0;-2.18,4.2603,0;3.0367,-1.749,0;
Duplicates	ChEBI193321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193321.sdf