CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3806 (1509)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey QLYYIQVXUQYKGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.773

PSA 68.15

MR 81.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.67436

PM7_Total_Energy_ev -3779.91183

PM7_Electronic_Energy_ev -27423.58269

PM7_Dipole_Debye 4.40815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 292.34

PM7_COSMO_Volue_cubic_ang 329.43

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.5585613434727503

OPENEYE_Name 6,7-dimethoxy-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-5,13-diol

SMILES c1c2c-3c(cc1O)OCc4c3c(c(c(c4O)OC)OC)CC2

Canonical_SMILES COc1c(O)c2COc3c4c2c(c1OC)CCc4cc(c3)O

InChI 1/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3

InChI_3D 1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3

AuxInfo 1/0/N:16,17,13,14,1,2,15,5,9,6,7,8,4,3,11,10,12,19,20,21,22,18/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;d1s4;d3;s3;s2d4;s1d2;s6;d7;d10s11;s5;s6s13;s7;;;s8s15;s9;s11;s10s16;s12s17;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.5086,-.8712,0;.5086,.8769,0;3.0256,-.0107,0;2.0181,-.002,0;1.5086,-.8706,0;3.5211,-.8927,0;3.5443,.8642,0;1.5203,.8769,0;;4.5376,-.9072,0;4.5588,.8573,0;5.0564,-.0322,0;2.006,-1.7518,0;3.0185,-1.7587,0;3.0421,1.7449,0;4.8818,-3.2934,0;6.5454,-.917,0;2.0262,1.7523,0;-1,-.0014,0;5.0676,1.7182,0;5.3929,-2.4339,0;6.0563,-.0448,0;.2598,-1.3049,0;.259,1.3102,0;2.089,-2.2449,0;1.5347,-1.9187,0;3.4877,-1.9315,0;2.9291,-2.2506,0;2.9585,2.2379,0;3.513,1.9131,0;4.452,-3.0378,0;5.3115,-3.549,0;4.6262,-3.7232,0;6.1093,-1.1616,0;6.9815,-.6725,0;6.7899,-1.3531,0;-1.2494,-.4348,0;4.822,2.1537,0;

Duplicates ChEBI3806

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	QLYYIQVXUQYKGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.773
PSA	68.15
MR	81.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.67436
PM7_Total_Energy_ev	-3779.91183
PM7_Electronic_Energy_ev	-27423.58269
PM7_Dipole_Debye	4.40815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	292.34
PM7_COSMO_Volue_cubic_ang	329.43
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.5585613434727503
OPENEYE_Name	6,7-dimethoxy-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-5,13-diol
SMILES	c1c2c-3c(cc1O)OCc4c3c(c(c(c4O)OC)OC)CC2
Canonical_SMILES	COc1c(O)c2COc3c4c2c(c1OC)CCc4cc(c3)O
InChI	1/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3
InChI_3D	1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3
AuxInfo	1/0/N:16,17,13,14,1,2,15,5,9,6,7,8,4,3,11,10,12,19,20,21,22,18/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;d1s4;d3;s3;s2d4;s1d2;s6;d7;d10s11;s5;s6s13;s7;;;s8s15;s9;s11;s10s16;s12s17;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:.5086,-.8712,0;.5086,.8769,0;3.0256,-.0107,0;2.0181,-.002,0;1.5086,-.8706,0;3.5211,-.8927,0;3.5443,.8642,0;1.5203,.8769,0;;4.5376,-.9072,0;4.5588,.8573,0;5.0564,-.0322,0;2.006,-1.7518,0;3.0185,-1.7587,0;3.0421,1.7449,0;4.8818,-3.2934,0;6.5454,-.917,0;2.0262,1.7523,0;-1,-.0014,0;5.0676,1.7182,0;5.3929,-2.4339,0;6.0563,-.0448,0;.2598,-1.3049,0;.259,1.3102,0;2.089,-2.2449,0;1.5347,-1.9187,0;3.4877,-1.9315,0;2.9291,-2.2506,0;2.9585,2.2379,0;3.513,1.9131,0;4.452,-3.0378,0;5.3115,-3.549,0;4.6262,-3.7232,0;6.1093,-1.1616,0;6.9815,-.6725,0;6.7899,-1.3531,0;-1.2494,-.4348,0;4.822,2.1537,0;
Duplicates	ChEBI3806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3806.sdf