CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187979_s0 (102341)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey XCIMIGGTZKYBOR-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.2749

PSA 116.45

MR 79.1073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.26404

PM7_Total_Energy_ev -4220.58148

PM7_Electronic_Energy_ev -29599.12496

PM7_Dipole_Debye 4.15997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 304

PM7_COSMO_Volue_cubic_ang 339.6

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.0110777099332746

OPENEYE_Name (3~{R})-3,5,7-trihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(c(cc1C2(C(=O)c3c(cc(cc3O)O)OC2)O)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@]1(O)COc2c(C1=O)c(O)cc(c2)O

InChI 1/C16H14O7/c1-22-12-3-2-8(4-10(12)18)16(21)7-23-13-6-9(17)5-11(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3

InChI_3D 1S/C16H14O7/c1-22-12-3-2-8(4-10(12)18)16(21)7-23-13-6-9(17)5-11(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,5,4,14,7,11,10,12,9,8,6,13,15,20,19,21,17,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7s13s14;;d13;s8s14;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s14;s14;s16;s16;s16;s19;s20;s21;s22;/rC:5.1035,-.5987,0;6.0895,-.4315,0;4.8085,1.1112,0;.868,1.5138,0;;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;6.4367,.5118,0;5.798,1.2879,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0604,-.0913,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1435,2.2264,0;-.8675,1.5031,0;.8675,-1.4978,0;4.0695,-1.6499,0;7.4227,.6789,0;4.9308,-1.0679,0;6.4089,-.8162,0;4.4874,1.4944,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;7.6752,-.4102,0;8.4455,.2275,0;8.3792,-.4765,0;6.6362,2.3114,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7469,-2.0319,0;

Duplicates ChEBI187979_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	XCIMIGGTZKYBOR-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.2749
PSA	116.45
MR	79.1073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.26404
PM7_Total_Energy_ev	-4220.58148
PM7_Electronic_Energy_ev	-29599.12496
PM7_Dipole_Debye	4.15997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	304
PM7_COSMO_Volue_cubic_ang	339.6
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.0110777099332746
OPENEYE_Name	(3~{R})-3,5,7-trihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(c(cc1C2(C(=O)c3c(cc(cc3O)O)OC2)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@]1(O)COc2c(C1=O)c(O)cc(c2)O
InChI	1/C16H14O7/c1-22-12-3-2-8(4-10(12)18)16(21)7-23-13-6-9(17)5-11(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3
InChI_3D	1S/C16H14O7/c1-22-12-3-2-8(4-10(12)18)16(21)7-23-13-6-9(17)5-11(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,5,4,14,7,11,10,12,9,8,6,13,15,20,19,21,17,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7s13s14;;d13;s8s14;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s14;s14;s16;s16;s16;s19;s20;s21;s22;/rC:5.1035,-.5987,0;6.0895,-.4315,0;4.8085,1.1112,0;.868,1.5138,0;;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;6.4367,.5118,0;5.798,1.2879,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0604,-.0913,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1435,2.2264,0;-.8675,1.5031,0;.8675,-1.4978,0;4.0695,-1.6499,0;7.4227,.6789,0;4.9308,-1.0679,0;6.4089,-.8162,0;4.4874,1.4944,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;7.6752,-.4102,0;8.4455,.2275,0;8.3792,-.4765,0;6.6362,2.3114,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7469,-2.0319,0;
Duplicates	ChEBI187979_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187979_s0.sdf