CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193175 (106557)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey CFHMXDWFWXOTEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.0351

PSA 126.43

MR 85.4978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.12447

PM7_Total_Energy_ev -4637.10856

PM7_Electronic_Energy_ev -33205.989

PM7_Dipole_Debye 4.72106

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 328.3

PM7_COSMO_Volue_cubic_ang 366.55

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.6035

PM7_Electronigativity_ev 5.6035

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.849357882800049

OPENEYE_Name 5,7-dihydroxy-2-(1-hydroxy-3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-yl)chromen-4-one

SMILES c1c2c(c(cc1O)O)c(=O)cc(o2)C3(C=C(C(=O)C(=C3)OC)OC)O

Canonical_SMILES COC1=C[C@](O)(C=C(C1=O)OC)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C17H14O8/c1-23-12-6-17(22,7-13(24-2)16(12)21)14-5-10(20)15-9(19)3-8(18)4-11(15)25-14/h3-7,18-19,22H,1-2H3

InChI_3D 1S/C17H14O8/c1-23-12-6-17(22,7-13(24-2)16(12)21)14-5-10(20)15-9(19)3-8(18)4-11(15)25-14/h3-7,18-19,22H,1-2H3

AuxInfo 1/0/N:16,17,2,1,7,8,9,5,6,10,4,11,12,13,3,14,15,21,22,18,19,23,24,25,20/E:(1,2)(6,7)(12,13)(23,24)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;;s3s7;d8;d9;d7;s11s12;s8s9s13;;;d10;d14;s4s13;s5;s6;s15;s11s16;s12s17;s1;s2;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;4.9895,2.2724,0;4.6843,.5554,0;2.6026,-.5032,0;5.9741,2.0975,0;5.6755,.3883,0;3.4774,1.0034,0;6.3204,1.1593,0;4.3446,1.5014,0;6.2721,3.8037,0;7.0073,-.719,0;2.5998,-1.5032,0;7.3057,.9887,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.2202,2.8424,0;6.6157,2.8646,0;6.0218,-.5499,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.8184,2.7423,0;4.3635,.1718,0;5.8026,3.632,0;6.7417,3.9755,0;6.1004,4.2733,0;7.0919,-.2262,0;6.9228,-1.2118,0;7.5001,-.8036,0;-1.2998,1.2518,0;1.3004,-1.748,0;2.7278,2.7557,0;

Duplicates ChEBI193175

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	CFHMXDWFWXOTEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.0351
PSA	126.43
MR	85.4978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.12447
PM7_Total_Energy_ev	-4637.10856
PM7_Electronic_Energy_ev	-33205.989
PM7_Dipole_Debye	4.72106
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	328.3
PM7_COSMO_Volue_cubic_ang	366.55
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.6035
PM7_Electronigativity_ev	5.6035
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.849357882800049
OPENEYE_Name	5,7-dihydroxy-2-(1-hydroxy-3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-yl)chromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)cc(o2)C3(C=C(C(=O)C(=C3)OC)OC)O
Canonical_SMILES	COC1=C[C@](O)(C=C(C1=O)OC)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C17H14O8/c1-23-12-6-17(22,7-13(24-2)16(12)21)14-5-10(20)15-9(19)3-8(18)4-11(15)25-14/h3-7,18-19,22H,1-2H3
InChI_3D	1S/C17H14O8/c1-23-12-6-17(22,7-13(24-2)16(12)21)14-5-10(20)15-9(19)3-8(18)4-11(15)25-14/h3-7,18-19,22H,1-2H3
AuxInfo	1/0/N:16,17,2,1,7,8,9,5,6,10,4,11,12,13,3,14,15,21,22,18,19,23,24,25,20/E:(1,2)(6,7)(12,13)(23,24)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;;s3s7;d8;d9;d7;s11s12;s8s9s13;;;d10;d14;s4s13;s5;s6;s15;s11s16;s12s17;s1;s2;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s22;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;4.9895,2.2724,0;4.6843,.5554,0;2.6026,-.5032,0;5.9741,2.0975,0;5.6755,.3883,0;3.4774,1.0034,0;6.3204,1.1593,0;4.3446,1.5014,0;6.2721,3.8037,0;7.0073,-.719,0;2.5998,-1.5032,0;7.3057,.9887,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.2202,2.8424,0;6.6157,2.8646,0;6.0218,-.5499,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.8184,2.7423,0;4.3635,.1718,0;5.8026,3.632,0;6.7417,3.9755,0;6.1004,4.2733,0;7.0919,-.2262,0;6.9228,-1.2118,0;7.5001,-.8036,0;-1.2998,1.2518,0;1.3004,-1.748,0;2.7278,2.7557,0;
Duplicates	ChEBI193175
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193175.sdf