CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191416 (105231)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey CFVJLNXNTCFSSW-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 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 2.67

logP 3.4912

PSA 68.9

MR 87.893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.53993

PM7_Total_Energy_ev -3902.34955

PM7_Electronic_Energy_ev -27406.63119

PM7_Dipole_Debye 2.68479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 324.39

PM7_COSMO_Volue_cubic_ang 355.53

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.7910777376654634

OPENEYE_Name 5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-chromen-4-one

SMILES c1cc(cc(c1)OC)c2coc3c(c2=O)c(cc(c3C)OC)O

Canonical_SMILES COc1cccc(c1)c1coc2c(c1=O)c(O)cc(c2C)OC

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,13,8,6,10,14,11,12,7,15,9,21,19,22,23,20/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;;d7s8;d3s4;d5s7;s5d8;;s6d13;s7s14;s8;;;d15;s9s13;s11;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:5.2021,-2.012,0;4.3396,-1.5059,0;6.0747,-1.513,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9528,-.0115,0;-1.5182,1.8762,0;5.1993,-2.512,0;3.9055,-1.7542,0;6.5059,-1.7661,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;

Duplicates ChEBI191416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	CFVJLNXNTCFSSW-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	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	2.67
logP	3.4912
PSA	68.9
MR	87.893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.53993
PM7_Total_Energy_ev	-3902.34955
PM7_Electronic_Energy_ev	-27406.63119
PM7_Dipole_Debye	2.68479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	324.39
PM7_COSMO_Volue_cubic_ang	355.53
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.7910777376654634
OPENEYE_Name	5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-chromen-4-one
SMILES	c1cc(cc(c1)OC)c2coc3c(c2=O)c(cc(c3C)OC)O
Canonical_SMILES	COc1cccc(c1)c1coc2c(c1=O)c(O)cc(c2C)OC
InChI	1/C18H16O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-9,19H,1-3H3
InChI_3D	1S/C18H16O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-9,19H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,13,8,6,10,14,11,12,7,15,9,21,19,22,23,20/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;;d7s8;d3s4;d5s7;s5d8;;s6d13;s7s14;s8;;;d15;s9s13;s11;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:5.2021,-2.012,0;4.3396,-1.5059,0;6.0747,-1.513,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9528,-.0115,0;-1.5182,1.8762,0;5.1993,-2.512,0;3.9055,-1.7542,0;6.5059,-1.7661,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;
Duplicates	ChEBI191416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191416.sdf