CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193881_s0 (107208)

Formula C₁₇H₁₆O₈

MW 348.31

InChIKey KZUHAHAKZCGRAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.9099

PSA 126.43

MR 85.9718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.46124

PM7_Total_Energy_ev -4664.88448

PM7_Electronic_Energy_ev -34333.75292

PM7_Dipole_Debye 4.02995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 330.94

PM7_COSMO_Volue_cubic_ang 377.96

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 3.269278496523424

OPENEYE_Name 5,7-dihydroxy-2-[(1~{S},5~{R})-1-hydroxy-3,5-dimethoxy-4-oxo-cyclohex-2-en-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 CO[C@@H]1C[C@](O)(C=C(C1=O)OC)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C17H16O8/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/h3-6,13,18-19,22H,7H2,1-2H3

InChI_3D 1S/C17H16O8/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/h3-6,13,18-19,22H,7H2,1-2H3/t13-,17-/m1/s1

AuxInfo 1/0/N:16,17,2,1,7,8,13,5,6,9,4,10,14,11,3,12,15,21,22,18,19,23,24,25,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;s3s7;d8;d7;s10;;s12s13;s8s11s13;;;d9;d12;s4s11;s5;s6;s15;s10s16;s14s17;s1;s2;s7;s8;s13;s13;s14;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;2.6026,-.5032,0;5.9741,2.0975,0;3.4774,1.0034,0;6.3204,1.1593,0;4.6843,.5554,0;5.6755,.3883,0;4.3446,1.5014,0;7.6007,2.6925,0;4.7492,-2.2011,0;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;5.086,-1.2595,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.8184,2.7423,0;4.1919,.4687,0;4.6861,.0554,0;6.1094,.1398,0;7.6868,3.185,0;7.5147,2.2,0;8.0933,2.6065,0;4.2784,-2.0326,0;5.22,-2.3695,0;4.5808,-2.6718,0;-1.2998,1.2518,0;1.3004,-1.748,0;2.7278,2.7557,0;

Duplicates ChEBI193881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.sdf

Formula	C₁₇H₁₆O₈
MW	348.31
InChIKey	KZUHAHAKZCGRAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.9099
PSA	126.43
MR	85.9718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.46124
PM7_Total_Energy_ev	-4664.88448
PM7_Electronic_Energy_ev	-34333.75292
PM7_Dipole_Debye	4.02995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	330.94
PM7_COSMO_Volue_cubic_ang	377.96
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	3.269278496523424
OPENEYE_Name	5,7-dihydroxy-2-[(1~{S},5~{R})-1-hydroxy-3,5-dimethoxy-4-oxo-cyclohex-2-en-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	CO[C@@H]1C[C@](O)(C=C(C1=O)OC)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C17H16O8/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/h3-6,13,18-19,22H,7H2,1-2H3
InChI_3D	1S/C17H16O8/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/h3-6,13,18-19,22H,7H2,1-2H3/t13-,17-/m1/s1
AuxInfo	1/0/N:16,17,2,1,7,8,13,5,6,9,4,10,14,11,3,12,15,21,22,18,19,23,24,25,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;s3s7;d8;d7;s10;;s12s13;s8s11s13;;;d9;d12;s4s11;s5;s6;s15;s10s16;s14s17;s1;s2;s7;s8;s13;s13;s14;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;2.6026,-.5032,0;5.9741,2.0975,0;3.4774,1.0034,0;6.3204,1.1593,0;4.6843,.5554,0;5.6755,.3883,0;4.3446,1.5014,0;7.6007,2.6925,0;4.7492,-2.2011,0;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;5.086,-1.2595,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.8184,2.7423,0;4.1919,.4687,0;4.6861,.0554,0;6.1094,.1398,0;7.6868,3.185,0;7.5147,2.2,0;8.0933,2.6065,0;4.2784,-2.0326,0;5.22,-2.3695,0;4.5808,-2.6718,0;-1.2998,1.2518,0;1.3004,-1.748,0;2.7278,2.7557,0;
Duplicates	ChEBI193881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193881_s0.sdf