CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16470 (5668)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey YIFYYPKWOQSCRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.2901

PSA 68.15

MR 91.8398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.91404

PM7_Total_Energy_ev -4175.25147

PM7_Electronic_Energy_ev -32359.6632

PM7_Dipole_Debye 3.53632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 333.95

PM7_COSMO_Volue_cubic_ang 382.38

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.48059920541495

OPENEYE_Name (2~{S},10~{S})-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

SMILES c1cc2c(c3c1C4C(c5ccc(cc5O4)O)(CO3)O)C=CC(O2)(C)C

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C

InChI 1/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3

InChI_3D 1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

AuxInfo 1/0/N:19,20,4,1,2,3,13,14,5,15,12,6,7,8,9,10,11,16,18,17,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d6;s5d8;s6d7;s4d5;s6;d13;;s7;s8s15s16;s14;s18;s18;s11s15;s10s16;s9s18;s12;s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-3.4771,-.0188,0;-6.9724,-3.0463,0;-2.613,.4894,0;-7.8485,-2.5432,0;-6.9711,-1.0198,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-7.8503,-1.525,0;-.863,-1.514,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-4.3443,-1.5252,0;-4.3463,-2.5396,0;;.5875,1.6485,0;1.7253,-.2927,0;-2.5917,-2.5399,0;-5.2267,-1.0118,0;-.8708,.4947,0;-8.7163,-1.0249,0;-4.7987,-4.2301,0;-3.9118,.2282,0;-6.9718,-3.5463,0;-2.6169,.9894,0;-8.281,-2.7941,0;-6.9701,-.5198,0;-.8617,-2.014,0;.4404,-1.2574,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-4.3438,-1.0252,0;.1165,1.8163,0;1.0584,1.4806,0;.7553,2.1194,0;1.809,.2003,0;1.6417,-.7857,0;2.2183,-.3763,0;-9.1493,-1.2748,0;-5.2817,-4.3597,0;

Duplicates ChEBI16470

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	YIFYYPKWOQSCRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.2901
PSA	68.15
MR	91.8398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.91404
PM7_Total_Energy_ev	-4175.25147
PM7_Electronic_Energy_ev	-32359.6632
PM7_Dipole_Debye	3.53632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	333.95
PM7_COSMO_Volue_cubic_ang	382.38
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.48059920541495
OPENEYE_Name	(2~{S},10~{S})-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
SMILES	c1cc2c(c3c1C4C(c5ccc(cc5O4)O)(CO3)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C
InChI	1/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3
InChI_3D	1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
AuxInfo	1/0/N:19,20,4,1,2,3,13,14,5,15,12,6,7,8,9,10,11,16,18,17,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d6;s5d8;s6d7;s4d5;s6;d13;;s7;s8s15s16;s14;s18;s18;s11s15;s10s16;s9s18;s12;s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-3.4771,-.0188,0;-6.9724,-3.0463,0;-2.613,.4894,0;-7.8485,-2.5432,0;-6.9711,-1.0198,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-6.0989,-2.5418,0;-1.7345,-.0092,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-7.8503,-1.525,0;-.863,-1.514,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-4.3443,-1.5252,0;-4.3463,-2.5396,0;;.5875,1.6485,0;1.7253,-.2927,0;-2.5917,-2.5399,0;-5.2267,-1.0118,0;-.8708,.4947,0;-8.7163,-1.0249,0;-4.7987,-4.2301,0;-3.9118,.2282,0;-6.9718,-3.5463,0;-2.6169,.9894,0;-8.281,-2.7941,0;-6.9701,-.5198,0;-.8617,-2.014,0;.4404,-1.2574,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-4.3438,-1.0252,0;.1165,1.8163,0;1.0584,1.4806,0;.7553,2.1194,0;1.809,.2003,0;1.6417,-.7857,0;2.2183,-.3763,0;-9.1493,-1.2748,0;-5.2817,-4.3597,0;
Duplicates	ChEBI16470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16470.sdf