CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193401 (106743)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey CYNUHRSKTJZUFW-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 1.97

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.57925

PM7_Total_Energy_ev -3752.00968

PM7_Electronic_Energy_ev -25118.19122

PM7_Dipole_Debye 4.11839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 310.95

PM7_COSMO_Volue_cubic_ang 336.68

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.9489333960931985

OPENEYE_Name 7-hydroxy-5-methoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3OC)O)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)O

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

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

AuxInfo 1/0/N:16,17,1,2,3,4,6,5,13,7,11,10,15,14,12,9,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;d15;s9s14;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;.8675,-1.4978,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.2998,1.2518,0;

Duplicates ChEBI193401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	CYNUHRSKTJZUFW-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	1.97
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.57925
PM7_Total_Energy_ev	-3752.00968
PM7_Electronic_Energy_ev	-25118.19122
PM7_Dipole_Debye	4.11839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	310.95
PM7_COSMO_Volue_cubic_ang	336.68
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.9489333960931985
OPENEYE_Name	7-hydroxy-5-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3OC)O)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)O
InChI	1/C17H14O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,6,5,13,7,11,10,15,14,12,9,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;d15;s9s14;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;.8675,-1.4978,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.2998,1.2518,0;
Duplicates	ChEBI193401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193401.sdf