CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184564_s0_p7 (99266)

Formula C₂₂H₂₂NO₁₁

MW 476.42

InChIKey PDOICZRLIROUNN-BRKJVONQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.19

logP -0.9863

PSA 206.92

MR 117.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.77518

PM7_Total_Energy_ev -6430.91864

PM7_Electronic_Energy_ev -55582.14927

PM7_Dipole_Debye 17.52994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.088

PM7_LUMO_Energy_ev 1.877

PM7_COSMO_Area_square_ang 424.04

PM7_COSMO_Volue_cubic_ang 502.5

PM7_Electron_Affinity_ev -1.877

PM7_Ionization_Energy_ev 4.088

PM7_Energy_Gap_ev 5.965

PM7_Global_Hardness_ev 2.9825

PM7_Global_Softness_ev 0.3352891869237217

PM7_Chemical_Potential_ev -1.1055

PM7_Electronigativity_ev 1.1055

PM7_Back_Donation_Energy_ev -0.745625

PM7_Electrophilicity_ev 0.20488352891869238

OPENEYE_Name 7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromene-3,5-diolate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3[O-])OC4C(C(C(C(O4)CO)O)O)[NH3+])[O-])OC)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C22H23NO11/c1-31-12-4-8(2-3-10(12)25)21-20(30)18(28)15-11(26)5-9(6-13(15)33-21)32-22-16(23)19(29)17(27)14(7-24)34-22/h2-6,14,16-17,19,22,24-27,29-30H,7,23H2,1H3/p-1/fC22H22NO11/h26,30h,23H/q-1

InChI_3D 1S/C22H23NO11/c1-31-12-4-8(2-3-10(12)25)21-20(30)18(28)15-11(26)5-9(6-13(15)33-21)32-22-16(23)19(29)17(27)14(7-24)34-22/h2-6,14,16-17,19,22,24-27,29-30H,7,23H2,1H3/p+1/t14-,16+,17-,19-,22+/m1/s1

AuxInfo 1/1/N:21,1,2,3,5,4,22,6,11,9,12,10,8,19,7,16,18,14,17,15,13,20,23,32,27,28,31,24,30,29,34,33,25,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;s16;;s19;s16;d14;s8s13;s19s20;s9;s12;s15;s17;s18;s22;s11s20;s10s21;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;s30;s31;s32;s23;/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;-2.7252,1.5678,0;-3.7107,1.7376,0;-4.355,.9727,0;-4.0102,.0285,0;-2.3804,.6236,0;7.8206,1.4931,0;-4.0153,-1.7215,0;-2.7304,3.3178,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.0212,-.1509,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;-5.2263,2.6125,0;-5.8705,.0976,0;-4.0182,-2.7215,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-2.233,1.6556,0;-3.5406,2.2078,0;-4.676,1.356,0;-4.5027,-.0579,0;-2.0571,.2421,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-3.5153,-1.723,0;-4.5153,-1.7201,0;-3.2304,3.3163,0;-2.2304,3.3193,0;6.9475,3.5016,0;-5.2263,3.1125,0;-6.3035,.3476,0;-3.5859,-2.9728,0;-2.7319,3.8178,0;

Duplicates ChEBI184564_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.sdf

Formula	C₂₂H₂₂NO₁₁
MW	476.42
InChIKey	PDOICZRLIROUNN-BRKJVONQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.19
logP	-0.9863
PSA	206.92
MR	117.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.77518
PM7_Total_Energy_ev	-6430.91864
PM7_Electronic_Energy_ev	-55582.14927
PM7_Dipole_Debye	17.52994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.088
PM7_LUMO_Energy_ev	1.877
PM7_COSMO_Area_square_ang	424.04
PM7_COSMO_Volue_cubic_ang	502.5
PM7_Electron_Affinity_ev	-1.877
PM7_Ionization_Energy_ev	4.088
PM7_Energy_Gap_ev	5.965
PM7_Global_Hardness_ev	2.9825
PM7_Global_Softness_ev	0.3352891869237217
PM7_Chemical_Potential_ev	-1.1055
PM7_Electronigativity_ev	1.1055
PM7_Back_Donation_Energy_ev	-0.745625
PM7_Electrophilicity_ev	0.20488352891869238
OPENEYE_Name	7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromene-3,5-diolate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3[O-])OC4C(C(C(C(O4)CO)O)O)[NH3+])[O-])OC)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C22H23NO11/c1-31-12-4-8(2-3-10(12)25)21-20(30)18(28)15-11(26)5-9(6-13(15)33-21)32-22-16(23)19(29)17(27)14(7-24)34-22/h2-6,14,16-17,19,22,24-27,29-30H,7,23H2,1H3/p-1/fC22H22NO11/h26,30h,23H/q-1
InChI_3D	1S/C22H23NO11/c1-31-12-4-8(2-3-10(12)25)21-20(30)18(28)15-11(26)5-9(6-13(15)33-21)32-22-16(23)19(29)17(27)14(7-24)34-22/h2-6,14,16-17,19,22,24-27,29-30H,7,23H2,1H3/p+1/t14-,16+,17-,19-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,3,5,4,22,6,11,9,12,10,8,19,7,16,18,14,17,15,13,20,23,32,27,28,31,24,30,29,34,33,25,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;s16;;s19;s16;d14;s8s13;s19s20;s9;s12;s15;s17;s18;s22;s11s20;s10s21;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;s30;s31;s32;s23;/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;-2.7252,1.5678,0;-3.7107,1.7376,0;-4.355,.9727,0;-4.0102,.0285,0;-2.3804,.6236,0;7.8206,1.4931,0;-4.0153,-1.7215,0;-2.7304,3.3178,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.0212,-.1509,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;-5.2263,2.6125,0;-5.8705,.0976,0;-4.0182,-2.7215,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-2.233,1.6556,0;-3.5406,2.2078,0;-4.676,1.356,0;-4.5027,-.0579,0;-2.0571,.2421,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-3.5153,-1.723,0;-4.5153,-1.7201,0;-3.2304,3.3163,0;-2.2304,3.3193,0;6.9475,3.5016,0;-5.2263,3.1125,0;-6.3035,.3476,0;-3.5859,-2.9728,0;-2.7319,3.8178,0;
Duplicates	ChEBI184564_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184564_s0_p7.sdf