CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181506_s0 (97033)

Formula C₂₀H₂₉NO₁₂

MW 475.45

InChIKey OCQMNDCGKQJTNY-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.29

logP -3.446

PSA 221.62

MR 105.051

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.22423

PM7_Total_Energy_ev -6577.28843

PM7_Electronic_Energy_ev -57635.35542

PM7_Dipole_Debye 3.4621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 452.91

PM7_COSMO_Volue_cubic_ang 535.97

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 2.8195558444259565

OPENEYE_Name (2~{S})-2-phenyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetamide

SMILES c1ccc(cc1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C(=O)N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)/f/h21H2

InChI_3D 1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)/t9-,10-,11-,12-,13+,14+,15-,16-,17+,19-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,18,19,6,14,15,10,11,8,9,12,13,20,7,16,17,21,31,27,28,25,26,29,30,22,32,23,24,33/E:(2,3)(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s6s7;s7;d7;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s16s19;s17s20;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:4.6741,10.4522,0;4.8409,9.4662,0;3.7388,10.8062,0;4.0646,8.8277,0;2.9625,10.1677,0;3.1214,9.1752,0;.9975,7.4283,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.0612,7.7796,0;1.1615,6.4419,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.2563,6.9485,0;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;5.0603,10.7698,0;5.3093,9.2913,0;3.6576,11.2996,0;4.148,8.3347,0;2.4948,10.3447,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4522,8.4497,0;-.0208,8.2728,0;-.3249,7.462,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;4.7493,7.0319,0;-2.311,4.168,0;

Duplicates ChEBI181506_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.sdf

Formula	C₂₀H₂₉NO₁₂
MW	475.45
InChIKey	OCQMNDCGKQJTNY-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.29
logP	-3.446
PSA	221.62
MR	105.051
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.22423
PM7_Total_Energy_ev	-6577.28843
PM7_Electronic_Energy_ev	-57635.35542
PM7_Dipole_Debye	3.4621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	452.91
PM7_COSMO_Volue_cubic_ang	535.97
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	2.8195558444259565
OPENEYE_Name	(2~{S})-2-phenyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetamide
SMILES	c1ccc(cc1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C(=O)N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)/f/h21H2
InChI_3D	1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)/t9-,10-,11-,12-,13+,14+,15-,16-,17+,19-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,18,19,6,14,15,10,11,8,9,12,13,20,7,16,17,21,31,27,28,25,26,29,30,22,32,23,24,33/E:(2,3)(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s6s7;s7;d7;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s16s19;s17s20;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:4.6741,10.4522,0;4.8409,9.4662,0;3.7388,10.8062,0;4.0646,8.8277,0;2.9625,10.1677,0;3.1214,9.1752,0;.9975,7.4283,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.0612,7.7796,0;1.1615,6.4419,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.2563,6.9485,0;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;5.0603,10.7698,0;5.3093,9.2913,0;3.6576,11.2996,0;4.148,8.3347,0;2.4948,10.3447,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4522,8.4497,0;-.0208,8.2728,0;-.3249,7.462,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;4.7493,7.0319,0;-2.311,4.168,0;
Duplicates	ChEBI181506_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181506_s0.sdf