CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187812 (102212)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey TXZFBUWNWNHMCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.9921

PSA 87.74

MR 82.3195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.42816

PM7_Total_Energy_ev -3726.00743

PM7_Electronic_Energy_ev -25215.33779

PM7_Dipole_Debye 5.65231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 295.75

PM7_COSMO_Volue_cubic_ang 325.49

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.5665872007816315

OPENEYE_Name 5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-chromene-8-carbaldehyde

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)C)O)C=O

Canonical_SMILES O=Cc1c(O)c(C)c(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3

InChI_3D 1S/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,13,16,9,6,8,15,14,7,12,11,10,19,18,22,21,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;s8;s9;d15;d16;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s17;s17;s21;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.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;2.5998,-1.5032,0;1.7335,3.0141,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;.4345,2.7636,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI187812

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	TXZFBUWNWNHMCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.9921
PSA	87.74
MR	82.3195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.42816
PM7_Total_Energy_ev	-3726.00743
PM7_Electronic_Energy_ev	-25215.33779
PM7_Dipole_Debye	5.65231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	295.75
PM7_COSMO_Volue_cubic_ang	325.49
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.5665872007816315
OPENEYE_Name	5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-chromene-8-carbaldehyde
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)C)O)C=O
Canonical_SMILES	O=Cc1c(O)c(C)c(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3
InChI_3D	1S/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,13,16,9,6,8,15,14,7,12,11,10,19,18,22,21,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;s8;s9;d15;d16;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s17;s17;s21;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.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;2.5998,-1.5032,0;1.7335,3.0141,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;.4345,2.7636,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI187812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187812.sdf