CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192801_s0 (106331)

Formula C₁₉H₁₆O₉

MW 388.33

InChIKey OCHPVPSALUKLOM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.3315

PSA 131.75

MR 92.8906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.30712

PM7_Total_Energy_ev -5205.97175

PM7_Electronic_Energy_ev -40164.70806

PM7_Dipole_Debye 1.82818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 356.81

PM7_COSMO_Volue_cubic_ang 409.39

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.0927708877284594

OPENEYE_Name (6~{a}~{S},12~{a}~{R})-9,12~{a}-dihydroxy-2,3-dimethoxy-12-oxo-6,6~{a}-dihydrochromeno[3,4-b]chromene-8-carboxylic acid

SMILES c1cc(c(c2c1C(=O)C3(c4cc(c(cc4OCC3O2)OC)OC)O)C(=O)O)O

Canonical_SMILES COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c(C(=O)O)c(cc2)O

InChI 1/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)/t14-,19+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,15,5,7,10,8,11,12,16,6,9,13,14,17,24,20,21,25,26,27,28,22,23/E:(22,23)/F:18,19,1,2,3,4,15,5,7,10,8,11,12,16,6,9,13,14,17,24,20,25,21,26,27,28,22,23/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;d5s6;s2d6;s3;s4d11;s5;s6;;s15;s7s13s16;;;d13;d14;s8s15;s9s16;s10;s14;s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s18;s18;s18;s19;s19;s19;s24;s25;s26;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-5.2449,-2.9996,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-3.5031,-.9878,0;-5.2438,-3.9996,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7269,2.0211,0;.8796,1.4921,0;-3.5002,.0122,0;-6.1093,-4.5005,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-6.9809,-3.0014,0;-4.3773,-4.4987,0;-1.7659,-2.0007,0;-.8652,1.5136,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-2.1902,.267,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.0673,-2.2531,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-6.9802,-3.5014,0;-4.3767,-4.9987,0;-1.3323,-1.7517,0;

Duplicates ChEBI192801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.sdf

Formula	C₁₉H₁₆O₉
MW	388.33
InChIKey	OCHPVPSALUKLOM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.3315
PSA	131.75
MR	92.8906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.30712
PM7_Total_Energy_ev	-5205.97175
PM7_Electronic_Energy_ev	-40164.70806
PM7_Dipole_Debye	1.82818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	356.81
PM7_COSMO_Volue_cubic_ang	409.39
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.0927708877284594
OPENEYE_Name	(6~{a}~{S},12~{a}~{R})-9,12~{a}-dihydroxy-2,3-dimethoxy-12-oxo-6,6~{a}-dihydrochromeno[3,4-b]chromene-8-carboxylic acid
SMILES	c1cc(c(c2c1C(=O)C3(c4cc(c(cc4OCC3O2)OC)OC)O)C(=O)O)O
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c(C(=O)O)c(cc2)O
InChI	1/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H16O9/c1-25-12-5-9-11(6-13(12)26-2)27-7-14-19(9,24)17(21)8-3-4-10(20)15(18(22)23)16(8)28-14/h3-6,14,20,24H,7H2,1-2H3,(H,22,23)/t14-,19+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,15,5,7,10,8,11,12,16,6,9,13,14,17,24,20,21,25,26,27,28,22,23/E:(22,23)/F:18,19,1,2,3,4,15,5,7,10,8,11,12,16,6,9,13,14,17,24,20,25,21,26,27,28,22,23/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;d5s6;s2d6;s3;s4d11;s5;s6;;s15;s7s13s16;;;d13;d14;s8s15;s9s16;s10;s14;s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s18;s18;s18;s19;s19;s19;s24;s25;s26;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-5.2449,-2.9996,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-3.5031,-.9878,0;-5.2438,-3.9996,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7269,2.0211,0;.8796,1.4921,0;-3.5002,.0122,0;-6.1093,-4.5005,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-6.9809,-3.0014,0;-4.3773,-4.4987,0;-1.7659,-2.0007,0;-.8652,1.5136,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-2.1902,.267,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.0673,-2.2531,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-6.9802,-3.5014,0;-4.3767,-4.9987,0;-1.3323,-1.7517,0;
Duplicates	ChEBI192801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192801_s0.sdf