CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16981_s0_p0 (6049)

Formula C₁₇H₃₀N₂O₁₃

MW 470.43

InChIKey XDMCWZFLLGVIID-FPFHNPRWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -8.13

logP -4.726

PSA 250.72

MR 98.3967

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.33263

PM7_Total_Energy_ev -6704.26471

PM7_Electronic_Energy_ev -60218.91238

PM7_Dipole_Debye 6.08771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 423.09

PM7_COSMO_Volue_cubic_ang 518.92

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.439520202020202

OPENEYE_Name (2~{S})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-amino-propanoic acid

SMILES C(=O)(C)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)OC2C(C(C(C(O2)CO)O)O)O

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

InChI 1/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/f/h19,27H

InChI_3D 1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1

AuxInfo 1/1/N:13,15,14,16,1,17,10,9,3,7,6,5,8,4,2,11,12,18,19,30,29,20,27,26,25,28,21,24,32,22,23,31/E:(27,28)/F:13,15,14,16,1,17,10,9,3,7,6,5,8,4,2,11,12,18,19,30,29,20,27,26,25,28,24,21,32,22,23,31/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s5;s6;s7;s3;s8;s1;s9;s10;;s2s16;s17;s1s3;d1;d2;s9s11;s10s12;s2;s5;s6;s7;s8;s14;s15;s4s12;s11s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s24;s25;s26;s27;s28;s29;s30;/rC:-2.4473,-1.3237,0;-2.843,3.972,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.4725,3.1448,0;-.8229,-3.3215,0;-1.5589,3.3794,0;-1.9046,4.3177,0;-2.2504,5.2561,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-3.0128,2.9865,0;0,2.0104,0;.8937,-2.6083,0;-3.6115,4.6118,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;1.8182,4.0831,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.3597,1.4149,0;.7339,-4.0841,0;-1.3597,1.4149,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-1.4355,4.4906,0;-1.9305,5.6403,0;-2.7431,5.3409,0;-1.1407,-1.5305,0;-4.0807,4.4389,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;1.4983,4.4674,0;-2.1276,-3.5399,0;

Duplicates ChEBI16981_s0_p0;ChEBI62464_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.sdf

Formula	C₁₇H₃₀N₂O₁₃
MW	470.43
InChIKey	XDMCWZFLLGVIID-FPFHNPRWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-8.13
logP	-4.726
PSA	250.72
MR	98.3967
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.33263
PM7_Total_Energy_ev	-6704.26471
PM7_Electronic_Energy_ev	-60218.91238
PM7_Dipole_Debye	6.08771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	423.09
PM7_COSMO_Volue_cubic_ang	518.92
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.439520202020202
OPENEYE_Name	(2~{S})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-amino-propanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI	1/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/f/h19,27H
InChI_3D	1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1
AuxInfo	1/1/N:13,15,14,16,1,17,10,9,3,7,6,5,8,4,2,11,12,18,19,30,29,20,27,26,25,28,21,24,32,22,23,31/E:(27,28)/F:13,15,14,16,1,17,10,9,3,7,6,5,8,4,2,11,12,18,19,30,29,20,27,26,25,28,24,21,32,22,23,31/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s5;s6;s7;s3;s8;s1;s9;s10;;s2s16;s17;s1s3;d1;d2;s9s11;s10s12;s2;s5;s6;s7;s8;s14;s15;s4s12;s11s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s24;s25;s26;s27;s28;s29;s30;/rC:-2.4473,-1.3237,0;-2.843,3.972,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.4725,3.1448,0;-.8229,-3.3215,0;-1.5589,3.3794,0;-1.9046,4.3177,0;-2.2504,5.2561,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-3.0128,2.9865,0;0,2.0104,0;.8937,-2.6083,0;-3.6115,4.6118,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;1.8182,4.0831,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.3597,1.4149,0;.7339,-4.0841,0;-1.3597,1.4149,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-1.4355,4.4906,0;-1.9305,5.6403,0;-2.7431,5.3409,0;-1.1407,-1.5305,0;-4.0807,4.4389,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;1.4983,4.4674,0;-2.1276,-3.5399,0;
Duplicates	ChEBI16981_s0_p0;ChEBI62464_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p0.sdf