CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2520 (638)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey JUXGBQIIXCBKIW-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.6082

PSA 47.92

MR 80.998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.39094

PM7_Total_Energy_ev -3457.16145

PM7_Electronic_Energy_ev -23973.78978

PM7_Dipole_Debye 2.04242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 284.38

PM7_COSMO_Volue_cubic_ang 314.43

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 2.8992727621840526

OPENEYE_Name 5,13-dimethoxy-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,9,11,13-heptaen-6-ol

SMILES c1cc2cc(c(c3c2c4c1cc(cc4OC3)OC)OC)O

Canonical_SMILES COc1cc2OCc3c4c2c(c1)ccc4cc(c3OC)O

InChI 1/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3

InChI_3D 1S/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,15,6,7,12,10,13,11,8,9,14,19,20,21,18/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2d4;s7;s6s8;d8;s5d9;s3d5;s4;s10d13;s10;;;s11s15;s13;s12s16;s14s17;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;1.5086,-.8706,0;3.5211,-.8927,0;3.0256,-.0107,0;2.0181,-.002,0;3.5443,.8642,0;1.5203,.8769,0;;5.0564,-.0322,0;4.5588,.8573,0;3.0421,1.7449,0;-1.5012,.8639,0;4.958,3.2349,0;2.0262,1.7523,0;6.0563,-.0448,0;-1,-.0014,0;5.4492,2.3639,0;1.7524,-2.1827,0;3.2665,-2.1928,0;.2598,-1.3049,0;4.782,-1.3434,0;.259,1.3102,0;2.9585,2.2379,0;3.513,1.9131,0;-1.0686,1.1145,0;-1.9339,.6133,0;-1.7518,1.2966,0;4.5225,2.9893,0;5.3936,3.4805,0;4.7124,3.6705,0;6.3117,.3851,0;

Duplicates ChEBI2520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	JUXGBQIIXCBKIW-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.6082
PSA	47.92
MR	80.998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.39094
PM7_Total_Energy_ev	-3457.16145
PM7_Electronic_Energy_ev	-23973.78978
PM7_Dipole_Debye	2.04242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	284.38
PM7_COSMO_Volue_cubic_ang	314.43
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	2.8992727621840526
OPENEYE_Name	5,13-dimethoxy-2-oxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,9,11,13-heptaen-6-ol
SMILES	c1cc2cc(c(c3c2c4c1cc(cc4OC3)OC)OC)O
Canonical_SMILES	COc1cc2OCc3c4c2c(c1)ccc4cc(c3OC)O
InChI	1/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3
InChI_3D	1S/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,15,6,7,12,10,13,11,8,9,14,19,20,21,18/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2d4;s7;s6s8;d8;s5d9;s3d5;s4;s10d13;s10;;;s11s15;s13;s12s16;s14s17;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;1.5086,-.8706,0;3.5211,-.8927,0;3.0256,-.0107,0;2.0181,-.002,0;3.5443,.8642,0;1.5203,.8769,0;;5.0564,-.0322,0;4.5588,.8573,0;3.0421,1.7449,0;-1.5012,.8639,0;4.958,3.2349,0;2.0262,1.7523,0;6.0563,-.0448,0;-1,-.0014,0;5.4492,2.3639,0;1.7524,-2.1827,0;3.2665,-2.1928,0;.2598,-1.3049,0;4.782,-1.3434,0;.259,1.3102,0;2.9585,2.2379,0;3.513,1.9131,0;-1.0686,1.1145,0;-1.9339,.6133,0;-1.7518,1.2966,0;4.5225,2.9893,0;5.3936,3.4805,0;4.7124,3.6705,0;6.3117,.3851,0;
Duplicates	ChEBI2520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2520.sdf