CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193223_s0 (106591)

Formula C₁₇H₁₆O₉

MW 364.31

InChIKey OPWBOLUUALRULD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.65

PSA 146.66

MR 88.5948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.26974

PM7_Total_Energy_ev -4959.67647

PM7_Electronic_Energy_ev -37071.44065

PM7_Dipole_Debye 2.38414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 384.7

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.5325

PM7_Electronigativity_ev 5.5325

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.7423347903166646

OPENEYE_Name 3,5,7-trihydroxy-2-[(1~{S},5~{R})-1-hydroxy-5-methoxy-4-oxo-cyclohex-2-en-1-yl]-6-methoxy-chromen-4-one

SMILES c1c2c(c(c(c1O)OC)O)c(=O)c(c(o2)C3(C=CC(=O)C(C3)OC)O)O

Canonical_SMILES CO[C@@H]1C[C@](O)(C=CC1=O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC

InChI 1/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h3-5,10,19,21-23H,6H2,1-2H3

InChI_3D 1S/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h3-5,10,19,21-23H,6H2,1-2H3/t10-,17-/m1/s1

AuxInfo 1/0/N:17,16,7,8,1,13,12,4,3,14,2,9,5,10,6,11,15,19,21,18,22,23,24,26,25,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s2;s9;d10;s7;;s12s13;s8s11s13;;;d9;d12;s3s11;s4;s5;s10;s15;s6s16;s14s17;s1;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;4.0438,3.2102,0;3.6987,2.2716,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.0282,3.3864,0;5.3355,1.6697,0;5.6741,2.6161,0;4.3446,1.5014,0;-.8639,-1.5013,0;8.0605,1.2496,0;2.5998,-1.5032,0;5.3692,4.3265,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;-.8653,-.5013,0;7.1927,1.7465,0;.8678,2.0138,0;3.7226,3.5934,0;3.2062,2.1857,0;5.3344,1.1697,0;5.8281,1.5837,0;5.9949,2.9997,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.8121,.8157,0;8.309,1.6835,0;8.4944,1.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;

Duplicates ChEBI193223_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.sdf

Formula	C₁₇H₁₆O₉
MW	364.31
InChIKey	OPWBOLUUALRULD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.65
PSA	146.66
MR	88.5948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.26974
PM7_Total_Energy_ev	-4959.67647
PM7_Electronic_Energy_ev	-37071.44065
PM7_Dipole_Debye	2.38414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	384.7
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.5325
PM7_Electronigativity_ev	5.5325
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.7423347903166646
OPENEYE_Name	3,5,7-trihydroxy-2-[(1~{S},5~{R})-1-hydroxy-5-methoxy-4-oxo-cyclohex-2-en-1-yl]-6-methoxy-chromen-4-one
SMILES	c1c2c(c(c(c1O)OC)O)c(=O)c(c(o2)C3(C=CC(=O)C(C3)OC)O)O
Canonical_SMILES	CO[C@@H]1C[C@](O)(C=CC1=O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC
InChI	1/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h3-5,10,19,21-23H,6H2,1-2H3
InChI_3D	1S/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h3-5,10,19,21-23H,6H2,1-2H3/t10-,17-/m1/s1
AuxInfo	1/0/N:17,16,7,8,1,13,12,4,3,14,2,9,5,10,6,11,15,19,21,18,22,23,24,26,25,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s2;s9;d10;s7;;s12s13;s8s11s13;;;d9;d12;s3s11;s4;s5;s10;s15;s6s16;s14s17;s1;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;4.0438,3.2102,0;3.6987,2.2716,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.0282,3.3864,0;5.3355,1.6697,0;5.6741,2.6161,0;4.3446,1.5014,0;-.8639,-1.5013,0;8.0605,1.2496,0;2.5998,-1.5032,0;5.3692,4.3265,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;-.8653,-.5013,0;7.1927,1.7465,0;.8678,2.0138,0;3.7226,3.5934,0;3.2062,2.1857,0;5.3344,1.1697,0;5.8281,1.5837,0;5.9949,2.9997,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.8121,.8157,0;8.309,1.6835,0;8.4944,1.0012,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;
Duplicates	ChEBI193223_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193223_s0.sdf