CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194561 (107731)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey BYPUSJHQPRFYGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 0.9845

PSA 159.05

MR 109.348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.72066

PM7_Total_Energy_ev -5827.33792

PM7_Electronic_Energy_ev -45691.18091

PM7_Dipole_Debye 9.13616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 429.15

PM7_COSMO_Volue_cubic_ang 478.61

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.1403251917515402

OPENEYE_Name 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3,5-dihydroxy-7-(2-hydroxyethoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OCCO)O)OCCO)OCCO

Canonical_SMILES OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO

InChI 1/C21H22O10/c22-3-6-28-13-10-14(25)18-17(11-13)31-21(20(27)19(18)26)12-1-2-15(29-7-4-23)16(9-12)30-8-5-24/h1-2,9-11,22-25,27H,3-8H2

InChI_3D 1S/C21H22O10/c22-3-6-28-13-10-14(25)18-17(11-13)31-21(20(27)19(18)26)12-1-2-15(29-7-4-23)16(9-12)30-8-5-24/h1-2,9-11,22-25,27H,3-8H2

AuxInfo 1/0/N:1,2,18,16,17,21,19,20,3,5,4,6,11,12,9,10,8,7,14,15,13,28,26,27,24,22,25,31,29,30,23/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;d14;s8s13;s12;s15;s16;s17;s18;s9s19;s10s20;s11s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9444,5.0016,0;8.6871,1.9924,0;-2.5966,.4979,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9423,6.0016,0;9.5535,2.4916,0;-3.4611,-.0047,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4444,5.0005,0;7.4444,5.0026,0;8.4374,2.4256,0;8.9367,1.5591,0;-2.3453,.0657,0;-2.8479,.9302,0;7.4464,4.0026,0;6.4464,4.0005,0;8.0702,1.0599,0;7.571,1.9264,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.5088,6.2507,0;9.554,2.9916,0;-3.4596,-.5047,0;

Duplicates ChEBI194561

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	BYPUSJHQPRFYGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	0.9845
PSA	159.05
MR	109.348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.72066
PM7_Total_Energy_ev	-5827.33792
PM7_Electronic_Energy_ev	-45691.18091
PM7_Dipole_Debye	9.13616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	429.15
PM7_COSMO_Volue_cubic_ang	478.61
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.1403251917515402
OPENEYE_Name	2-[3,4-bis(2-hydroxyethoxy)phenyl]-3,5-dihydroxy-7-(2-hydroxyethoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OCCO)O)OCCO)OCCO
Canonical_SMILES	OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO
InChI	1/C21H22O10/c22-3-6-28-13-10-14(25)18-17(11-13)31-21(20(27)19(18)26)12-1-2-15(29-7-4-23)16(9-12)30-8-5-24/h1-2,9-11,22-25,27H,3-8H2
InChI_3D	1S/C21H22O10/c22-3-6-28-13-10-14(25)18-17(11-13)31-21(20(27)19(18)26)12-1-2-15(29-7-4-23)16(9-12)30-8-5-24/h1-2,9-11,22-25,27H,3-8H2
AuxInfo	1/0/N:1,2,18,16,17,21,19,20,3,5,4,6,11,12,9,10,8,7,14,15,13,28,26,27,24,22,25,31,29,30,23/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;d14;s8s13;s12;s15;s16;s17;s18;s9s19;s10s20;s11s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9444,5.0016,0;8.6871,1.9924,0;-2.5966,.4979,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9423,6.0016,0;9.5535,2.4916,0;-3.4611,-.0047,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.4444,5.0005,0;7.4444,5.0026,0;8.4374,2.4256,0;8.9367,1.5591,0;-2.3453,.0657,0;-2.8479,.9302,0;7.4464,4.0026,0;6.4464,4.0005,0;8.0702,1.0599,0;7.571,1.9264,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.5088,6.2507,0;9.554,2.9916,0;-3.4596,-.5047,0;
Duplicates	ChEBI194561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194561.sdf