CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178158_s0 (94306)

Formula C₁₉H₂₇NO₁₁

MW 445.42

InChIKey YEFUVRSZAHTXCA-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.99

logP -2.8069

PSA 201.39

MR 99.0822

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.98405

PM7_Total_Energy_ev -6132.42792

PM7_Electronic_Energy_ev -53752.04449

PM7_Dipole_Debye 1.80743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 402.34

PM7_COSMO_Volue_cubic_ang 506.94

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 9.608

PM7_Global_Hardness_ev 4.804

PM7_Global_Softness_ev 0.20815986677768525

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.201

PM7_Electrophilicity_ev 2.9512515611990007

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

SMILES c1ccc(cc1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]1O)O[C@@H](c1ccccc1)C(=O)N

InChI 1/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27)/f/h20H2

InChI_3D 1S/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27)/t9-,10+,11-,12+,13-,14-,15-,16-,18+,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,18,6,9,15,10,12,11,13,14,19,7,16,17,20,24,25,27,26,28,29,21,22,30,23,31/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;;s11;s10;s11;s12;s13;s14;s15;s6s7;s7;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/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;-.8675,1.5027,0;-.8675,.4975,0;;3.899,5.0112,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;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;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.6245,5.3032,0;4.151,3.1687,0;2.5912,.7997,0;4.2563,6.9485,0;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;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;4.0677,4.5405,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4522,8.4497,0;-.0208,8.2728,0;-.3249,7.462,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.9432,4.918,0;3.9782,2.6996,0;2.9122,.4164,0;4.7493,7.0319,0;

Duplicates ChEBI178158_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.sdf

Formula	C₁₉H₂₇NO₁₁
MW	445.42
InChIKey	YEFUVRSZAHTXCA-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.99
logP	-2.8069
PSA	201.39
MR	99.0822
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.98405
PM7_Total_Energy_ev	-6132.42792
PM7_Electronic_Energy_ev	-53752.04449
PM7_Dipole_Debye	1.80743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	402.34
PM7_COSMO_Volue_cubic_ang	506.94
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	9.608
PM7_Global_Hardness_ev	4.804
PM7_Global_Softness_ev	0.20815986677768525
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.201
PM7_Electrophilicity_ev	2.9512515611990007
OPENEYE_Name	(2~{S})-2-phenyl-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetamide
SMILES	c1ccc(cc1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]1O)O[C@@H](c1ccccc1)C(=O)N
InChI	1/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27)/f/h20H2
InChI_3D	1S/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27)/t9-,10+,11-,12+,13-,14-,15-,16-,18+,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,18,6,9,15,10,12,11,13,14,19,7,16,17,20,24,25,27,26,28,29,21,22,30,23,31/E:(2,3)(4,5)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;;s11;s10;s11;s12;s13;s14;s15;s6s7;s7;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/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;-.8675,1.5027,0;-.8675,.4975,0;;3.899,5.0112,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;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;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.6245,5.3032,0;4.151,3.1687,0;2.5912,.7997,0;4.2563,6.9485,0;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;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;4.0677,4.5405,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4522,8.4497,0;-.0208,8.2728,0;-.3249,7.462,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.9432,4.918,0;3.9782,2.6996,0;2.9122,.4164,0;4.7493,7.0319,0;
Duplicates	ChEBI178158_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178158_s0.sdf