CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178316 (94447)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey RKLUSMDAKQQQRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.3784

PSA 79.15

MR 75.086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.65586

PM7_Total_Energy_ev -3630.17391

PM7_Electronic_Energy_ev -24561.35299

PM7_Dipole_Debye 1.36669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 285.31

PM7_COSMO_Volue_cubic_ang 314.77

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.4944983652498833

OPENEYE_Name (6~{a}~{S},12~{a}~{R})-5,6~{a},7,12~{a}-tetrahydroisochromeno[4,3-b]chromene-2,3,10-triol

SMILES c1cc(cc2c1CC3C(O2)c4cc(c(cc4CO3)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@H]1[C@H](C2)OCc2c1cc(O)c(c2)O

InChI 1/C16H14O5/c17-10-2-1-8-4-15-16(21-14(8)5-10)11-6-13(19)12(18)3-9(11)7-20-15/h1-3,5-6,15-19H,4,7H2

InChI_3D 1S/C16H14O5/c17-10-2-1-8-4-15-16(21-14(8)5-10)11-6-13(19)12(18)3-9(11)7-20-15/h1-3,5-6,15-19H,4,7H2/t15-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,13,5,4,14,6,7,10,8,11,12,9,16,15,19,20,21,18,17/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s6;s7;s8;s13s15;s9s15;s14s16;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s19;s20;s21;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;;-.874,.5136,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-6.9831,-.994,0;.8705,.4921,0;-.8652,1.5136,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2449,-.4818,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-3.0673,-2.2531,0;-7.4154,-1.2452,0;.8751,.9921,0;-1.296,1.7673,0;

Duplicates ChEBI178316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	RKLUSMDAKQQQRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.3784
PSA	79.15
MR	75.086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.65586
PM7_Total_Energy_ev	-3630.17391
PM7_Electronic_Energy_ev	-24561.35299
PM7_Dipole_Debye	1.36669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	285.31
PM7_COSMO_Volue_cubic_ang	314.77
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.4944983652498833
OPENEYE_Name	(6~{a}~{S},12~{a}~{R})-5,6~{a},7,12~{a}-tetrahydroisochromeno[4,3-b]chromene-2,3,10-triol
SMILES	c1cc(cc2c1CC3C(O2)c4cc(c(cc4CO3)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@H]1[C@H](C2)OCc2c1cc(O)c(c2)O
InChI	1/C16H14O5/c17-10-2-1-8-4-15-16(21-14(8)5-10)11-6-13(19)12(18)3-9(11)7-20-15/h1-3,5-6,15-19H,4,7H2
InChI_3D	1S/C16H14O5/c17-10-2-1-8-4-15-16(21-14(8)5-10)11-6-13(19)12(18)3-9(11)7-20-15/h1-3,5-6,15-19H,4,7H2/t15-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,13,5,4,14,6,7,10,8,11,12,9,16,15,19,20,21,18,17/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s6;s7;s8;s13s15;s9s15;s14s16;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s19;s20;s21;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;;-.874,.5136,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-6.9831,-.994,0;.8705,.4921,0;-.8652,1.5136,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2449,-.4818,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-3.0673,-2.2531,0;-7.4154,-1.2452,0;.8751,.9921,0;-1.296,1.7673,0;
Duplicates	ChEBI178316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178316.sdf