CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184124_s0_p7 (98847)

Formula C₁₇H₃₀N₂O₁₂

MW 454.43

InChIKey IGYLVGQPIFKPAO-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.6

logP -5.1155

PSA 232.11

MR 98.4926

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.16513

PM7_Total_Energy_ev -6408.4085

PM7_Electronic_Energy_ev -58637.57961

PM7_Dipole_Debye 12.91132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 398.31

PM7_COSMO_Volue_cubic_ang 497.57

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -3.9435

PM7_Electronigativity_ev 3.9435

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 1.7762641062250142

OPENEYE_Name (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-azaniumyl-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)[NH3+])OC(C(=O)[O-])C)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)O)C)[NH3+]

InChI 1/C17H30N2O12/c1-5(15(25)26)28-14-9(18)16(27)29-8(4-21)13(14)31-17-10(19-6(2)22)12(24)11(23)7(3-20)30-17/h5,7-14,16-17,20-21,23-24,27H,3-4,18H2,1-2H3,(H,19,22)(H,25,26)/f/h18-19H

InChI_3D 1S/C17H30N2O12/c1-5(15(25)26)28-14-9(18)16(27)29-8(4-21)13(14)31-17-10(19-6(2)22)12(24)11(23)7(3-20)30-17/h5,7-14,16-17,20-21,23-24,27H,3-4,18H2,1-2H3,(H,19,22)(H,25,26)/p+1/t5-,7-,8-,9-,10-,11-,12-,13-,14-,16+,17+/m1/s1

AuxInfo 1/1/N:14,13,15,16,17,1,9,10,3,4,7,6,8,5,2,11,12,18,19,28,29,20,26,25,21,24,27,31,23,22,30/E:(25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCN+NOOOOO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5;s7;s8;s3;s4;s1;;s9;s10;s2s14;s3;s1s4;d1;d2;s9s12;s10s11;s2;s6;s7;s11;s15;s16;s8s12;s5s17;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s25;s26;s27;s28;s29;s18;/rC:4.611,-1.6093,0;1.9261,-2.3,0;-.8675,.4975,0;4.312,.0967,0;;5.178,-.4033,0;6.047,.0916,0;.8675,.4975,0;6.0499,1.0968,0;.8675,1.5027,0;-.8675,1.5027,0;4.3149,1.1019,0;4.2681,-2.5486,0;.5174,-2.1754,0;6.6597,2.7372,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;3.969,-.8426,0;5.596,-1.4366,0;1.5832,-3.2394,0;5.1839,1.6071,0;0,2.0104,0;2.9111,-2.1273,0;6.2976,-1.7483,0;7.7715,.3888,0;-2.5903,1.1954,0;7.0082,3.6745,0;1.8182,4.0831,0;2.5912,.7997,0;.642,-.7667,0;-1.36,.5838,0;3.8197,.1845,0;-.321,-.3833,0;4.8559,-.7857,0;6.2157,-.379,0;1.0376,.0273,0;6.5419,1.0076,0;1.3597,1.4149,0;-1.0404,1.9719,0;4.1434,1.5716,0;4.7377,-2.7201,0;3.7984,-2.3772,0;4.0966,-3.0183,0;.8384,-2.5587,0;.1964,-1.792,0;.1341,-2.4964,0;6.1911,2.9114,0;7.1284,2.5629,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6674,-1.2123,0;-.9927,-1.3182,0;-1.633,-1.6183,0;3.4765,-.9289,0;6.7904,-1.6634,0;8.0914,.0045,0;-2.9125,1.5778,0;6.6894,4.0597,0;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates ChEBI184124_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.sdf

Formula	C₁₇H₃₀N₂O₁₂
MW	454.43
InChIKey	IGYLVGQPIFKPAO-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.6
logP	-5.1155
PSA	232.11
MR	98.4926
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.16513
PM7_Total_Energy_ev	-6408.4085
PM7_Electronic_Energy_ev	-58637.57961
PM7_Dipole_Debye	12.91132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	398.31
PM7_COSMO_Volue_cubic_ang	497.57
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-3.9435
PM7_Electronigativity_ev	3.9435
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	1.7762641062250142
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-azaniumyl-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)[NH3+])OC(C(=O)[O-])C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)O)C)[NH3+]
InChI	1/C17H30N2O12/c1-5(15(25)26)28-14-9(18)16(27)29-8(4-21)13(14)31-17-10(19-6(2)22)12(24)11(23)7(3-20)30-17/h5,7-14,16-17,20-21,23-24,27H,3-4,18H2,1-2H3,(H,19,22)(H,25,26)/f/h18-19H
InChI_3D	1S/C17H30N2O12/c1-5(15(25)26)28-14-9(18)16(27)29-8(4-21)13(14)31-17-10(19-6(2)22)12(24)11(23)7(3-20)30-17/h5,7-14,16-17,20-21,23-24,27H,3-4,18H2,1-2H3,(H,19,22)(H,25,26)/p+1/t5-,7-,8-,9-,10-,11-,12-,13-,14-,16+,17+/m1/s1
AuxInfo	1/1/N:14,13,15,16,17,1,9,10,3,4,7,6,8,5,2,11,12,18,19,28,29,20,26,25,21,24,27,31,23,22,30/E:(25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCN+NOOOOO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5;s7;s8;s3;s4;s1;;s9;s10;s2s14;s3;s1s4;d1;d2;s9s12;s10s11;s2;s6;s7;s11;s15;s16;s8s12;s5s17;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s25;s26;s27;s28;s29;s18;/rC:4.611,-1.6093,0;1.9261,-2.3,0;-.8675,.4975,0;4.312,.0967,0;;5.178,-.4033,0;6.047,.0916,0;.8675,.4975,0;6.0499,1.0968,0;.8675,1.5027,0;-.8675,1.5027,0;4.3149,1.1019,0;4.2681,-2.5486,0;.5174,-2.1754,0;6.6597,2.7372,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;3.969,-.8426,0;5.596,-1.4366,0;1.5832,-3.2394,0;5.1839,1.6071,0;0,2.0104,0;2.9111,-2.1273,0;6.2976,-1.7483,0;7.7715,.3888,0;-2.5903,1.1954,0;7.0082,3.6745,0;1.8182,4.0831,0;2.5912,.7997,0;.642,-.7667,0;-1.36,.5838,0;3.8197,.1845,0;-.321,-.3833,0;4.8559,-.7857,0;6.2157,-.379,0;1.0376,.0273,0;6.5419,1.0076,0;1.3597,1.4149,0;-1.0404,1.9719,0;4.1434,1.5716,0;4.7377,-2.7201,0;3.7984,-2.3772,0;4.0966,-3.0183,0;.8384,-2.5587,0;.1964,-1.792,0;.1341,-2.4964,0;6.1911,2.9114,0;7.1284,2.5629,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6674,-1.2123,0;-.9927,-1.3182,0;-1.633,-1.6183,0;3.4765,-.9289,0;6.7904,-1.6634,0;8.0914,.0045,0;-2.9125,1.5778,0;6.6894,4.0597,0;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	ChEBI184124_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p7.sdf