CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5972 (2598)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey VOOFPOMXNLNEOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.8884

PSA 89.13

MR 84.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.2751

PM7_Total_Energy_ev -4047.28131

PM7_Electronic_Energy_ev -27541.90435

PM7_Dipole_Debye 4.65957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 315.56

PM7_COSMO_Volue_cubic_ang 344.75

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.9783614827201785

OPENEYE_Name 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)O)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC

InChI 1/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3

InChI_3D 1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,6,9,14,10,8,7,15,11,12,20,18,21,22,23,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;;d15;s8s13;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI5972

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	VOOFPOMXNLNEOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.8884
PSA	89.13
MR	84.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.2751
PM7_Total_Energy_ev	-4047.28131
PM7_Electronic_Energy_ev	-27541.90435
PM7_Dipole_Debye	4.65957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	315.56
PM7_COSMO_Volue_cubic_ang	344.75
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.9783614827201785
OPENEYE_Name	5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(c(c3c2=O)O)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC
InChI	1/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3
InChI_3D	1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,6,9,14,10,8,7,15,11,12,20,18,21,22,23,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s14;;;d15;s8s13;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;3.911,1.2524,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI5972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5972.sdf