CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181467 (97006)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey NJNGYVOYOVPWBB-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 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.63075

PM7_Total_Energy_ev -4491.7656

PM7_Electronic_Energy_ev -32397.98291

PM7_Dipole_Debye 1.66957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 342.85

PM7_COSMO_Volue_cubic_ang 379.54

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.1615554758637896

OPENEYE_Name 3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1cc(cc2c1c(=O)c(c(o2)c3cc(c(c(c3)OC)OC)OC)O)O

Canonical_SMILES COc1cc(cc(c1OC)OC)c1oc2cc(O)ccc2c(=O)c1O

InChI 1/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3

InChI_3D 1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3

AuxInfo 1/0/N:16,17,18,2,1,3,4,5,7,9,6,8,10,11,14,15,13,12,21,19,22,23,24,25,20/E:(1,2)(6,7)(13,14)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;d13s14;;;;d14;s8s13;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.868,-.4978,0;;5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.5853,-.3856,0;6.0808,4.5025,0;7.82,2.4985,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.3408,-.5059,0;7.5906,.6144,0;5.2151,4.002,0;6.9552,3.0005,0;.8677,-.9978,0;-.4327,-.2506,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;7.0853,-.3829,0;8.0853,-.3882,0;7.5827,-.8856,0;6.3311,4.0697,0;5.8306,4.9354,0;6.5137,4.7528,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI181467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	NJNGYVOYOVPWBB-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	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.63075
PM7_Total_Energy_ev	-4491.7656
PM7_Electronic_Energy_ev	-32397.98291
PM7_Dipole_Debye	1.66957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	342.85
PM7_COSMO_Volue_cubic_ang	379.54
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.1615554758637896
OPENEYE_Name	3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(c(o2)c3cc(c(c(c3)OC)OC)OC)O)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1oc2cc(O)ccc2c(=O)c1O
InChI	1/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
AuxInfo	1/0/N:16,17,18,2,1,3,4,5,7,9,6,8,10,11,14,15,13,12,21,19,22,23,24,25,20/E:(1,2)(6,7)(13,14)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;d13s14;;;;d14;s8s13;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.868,-.4978,0;;5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;0,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.5853,-.3856,0;6.0808,4.5025,0;7.82,2.4985,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.3408,-.5059,0;7.5906,.6144,0;5.2151,4.002,0;6.9552,3.0005,0;.8677,-.9978,0;-.4327,-.2506,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;7.0853,-.3829,0;8.0853,-.3882,0;7.5827,-.8856,0;6.3311,4.0697,0;5.8306,4.9354,0;6.5137,4.7528,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI181467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181467.sdf