CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187587 (101998)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey FXMUJVDVKKTZCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.4966

PSA 79.9

MR 88.39

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.5469

PM7_Total_Energy_ev -3902.74568

PM7_Electronic_Energy_ev -28138.1581

PM7_Dipole_Debye 6.32392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 317.29

PM7_COSMO_Volue_cubic_ang 357.13

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.9919075056861257

OPENEYE_Name 5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethyl-chromen-4-one

SMILES c1ccc(c(c1)c2cc(=O)c3c(o2)c(c(c(c3O)C)OC)C)O

Canonical_SMILES COc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1O

InChI 1/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3

InChI_3D 1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3

AuxInfo 1/0/N:17,16,18,1,2,3,4,13,8,7,5,10,15,14,6,11,12,9,21,19,22,23,20/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;s5d13;s6s13;s7;s8;;d15;s9s14;s10;s11;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;-.8675,1.5031,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;3.9084,-.2548,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.6462,-.2555,0;1.3004,-1.748,0;

Duplicates ChEBI187587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	FXMUJVDVKKTZCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.4966
PSA	79.9
MR	88.39
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.5469
PM7_Total_Energy_ev	-3902.74568
PM7_Electronic_Energy_ev	-28138.1581
PM7_Dipole_Debye	6.32392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	317.29
PM7_COSMO_Volue_cubic_ang	357.13
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.9919075056861257
OPENEYE_Name	5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethyl-chromen-4-one
SMILES	c1ccc(c(c1)c2cc(=O)c3c(o2)c(c(c(c3O)C)OC)C)O
Canonical_SMILES	COc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1O
InChI	1/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
InChI_3D	1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
AuxInfo	1/0/N:17,16,18,1,2,3,4,13,8,7,5,10,15,14,6,11,12,9,21,19,22,23,20/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;s5d13;s6s13;s7;s8;;d15;s9s14;s10;s11;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:5.2112,3.0046,0;6.079,2.5076,0;4.344,2.5066,0;6.0796,1.5024,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;.8675,-1.4978,0;-.8675,1.5031,0;5.2109,3.5046,0;6.5115,2.7585,0;3.9112,2.7569,0;6.5135,1.254,0;3.9084,-.2548,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.6462,-.2555,0;1.3004,-1.748,0;
Duplicates	ChEBI187587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187587.sdf