CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190118 (104209)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey RRCYPDDIDYVEIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.96914

PM7_Total_Energy_ev -3751.71144

PM7_Electronic_Energy_ev -24971.20005

PM7_Dipole_Debye 3.39632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 309.93

PM7_COSMO_Volue_cubic_ang 334.66

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.7798782485875706

OPENEYE_Name 8-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3c(c2=O)ccc(c3O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)OC

InChI 1/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3

InChI_3D 1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,4,5,3,6,13,7,10,8,14,11,15,12,9,18,20,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s14;;;d15;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9412,-3.0181,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;

Duplicates ChEBI190118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	RRCYPDDIDYVEIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.96914
PM7_Total_Energy_ev	-3751.71144
PM7_Electronic_Energy_ev	-24971.20005
PM7_Dipole_Debye	3.39632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	309.93
PM7_COSMO_Volue_cubic_ang	334.66
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.7798782485875706
OPENEYE_Name	8-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)ccc(c3O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)OC
InChI	1/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,4,5,3,6,13,7,10,8,14,11,15,12,9,18,20,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s14;;;d15;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9412,-3.0181,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;
Duplicates	ChEBI190118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190118.sdf