CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184124_s0_p0 (98846)

Formula C₁₇H₃₀N₂O₁₂

MW 454.43

InChIKey IGYLVGQPIFKPAO-VIIWYGPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

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 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.09

logP -3.6984

PSA 230.49

MR 97.2349

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.80786

PM7_Total_Energy_ev -6409.23042

PM7_Electronic_Energy_ev -58452.98399

PM7_Dipole_Debye 7.97693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 402.28

PM7_COSMO_Volue_cubic_ang 509.37

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.087

PM7_Global_Hardness_ev 5.0435

PM7_Global_Softness_ev 0.1982750074353128

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.260875

PM7_Electrophilicity_ev 2.0393338207593934

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-amino-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)N)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)N

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/h19,25H

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)/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:14,13,15,16,17,1,9,10,3,4,7,6,8,5,2,11,12,18,19,28,29,20,26,25,24,21,27,31,23,22,30/rA:61cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;s28;s29;/rC:3.6151,-2.4433,0;-2.4077,-2.875,0;-.8675,.4975,0;3.5732,-.0328,0;;4.4393,-.5328,0;5.3082,-.0379,0;.8675,.4975,0;5.3112,.9673,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;3.2721,-3.3827,0;-.999,-2.7504,0;5.921,2.6076,0;1.4725,3.1448,0;-1.7656,-2.1083,0;-2.5912,.7997,0;2.9731,-1.6766,0;4.6001,-2.2707,0;-3.3926,-2.7023,0;4.4452,1.4776,0;0,2.0104,0;-2.0647,-3.8144,0;5.5589,-1.8778,0;7.0328,.2593,0;-1.2132,2.441,0;6.2695,3.545,0;1.8182,4.0831,0;1.8525,.6702,0;-1.1236,-1.3417,0;-1.0376,.0273,0;3.081,.055,0;.321,-.3833,0;4.1171,-.9152,0;5.4769,-.5085,0;1.0376,.0273,0;5.8031,.8781,0;1.3597,1.4149,0;-1.3597,1.4149,0;3.4047,1.4421,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;-1.32,-3.1337,0;-.6156,-3.0714,0;-.6779,-2.367,0;5.4523,2.7819,0;6.3897,2.4334,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.149,-1.7873,0;-2.7627,1.2694,0;-2.9122,.4164,0;2.4806,-1.763,0;-2.3858,-4.1977,0;6.0516,-1.7929,0;7.3527,-.125,0;-.8933,2.8253,0;5.9507,3.9302,0;1.4983,4.4674,0;

Duplicates ChEBI184124_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.sdf

Formula	C₁₇H₃₀N₂O₁₂
MW	454.43
InChIKey	IGYLVGQPIFKPAO-VIIWYGPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
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	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.09
logP	-3.6984
PSA	230.49
MR	97.2349
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.80786
PM7_Total_Energy_ev	-6409.23042
PM7_Electronic_Energy_ev	-58452.98399
PM7_Dipole_Debye	7.97693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	402.28
PM7_COSMO_Volue_cubic_ang	509.37
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.087
PM7_Global_Hardness_ev	5.0435
PM7_Global_Softness_ev	0.1982750074353128
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.260875
PM7_Electrophilicity_ev	2.0393338207593934
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-amino-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)N)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)N
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/h19,25H
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)/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:14,13,15,16,17,1,9,10,3,4,7,6,8,5,2,11,12,18,19,28,29,20,26,25,24,21,27,31,23,22,30/rA:61cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;s26;s27;s28;s29;/rC:3.6151,-2.4433,0;-2.4077,-2.875,0;-.8675,.4975,0;3.5732,-.0328,0;;4.4393,-.5328,0;5.3082,-.0379,0;.8675,.4975,0;5.3112,.9673,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;3.2721,-3.3827,0;-.999,-2.7504,0;5.921,2.6076,0;1.4725,3.1448,0;-1.7656,-2.1083,0;-2.5912,.7997,0;2.9731,-1.6766,0;4.6001,-2.2707,0;-3.3926,-2.7023,0;4.4452,1.4776,0;0,2.0104,0;-2.0647,-3.8144,0;5.5589,-1.8778,0;7.0328,.2593,0;-1.2132,2.441,0;6.2695,3.545,0;1.8182,4.0831,0;1.8525,.6702,0;-1.1236,-1.3417,0;-1.0376,.0273,0;3.081,.055,0;.321,-.3833,0;4.1171,-.9152,0;5.4769,-.5085,0;1.0376,.0273,0;5.8031,.8781,0;1.3597,1.4149,0;-1.3597,1.4149,0;3.4047,1.4421,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;-1.32,-3.1337,0;-.6156,-3.0714,0;-.6779,-2.367,0;5.4523,2.7819,0;6.3897,2.4334,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.149,-1.7873,0;-2.7627,1.2694,0;-2.9122,.4164,0;2.4806,-1.763,0;-2.3858,-4.1977,0;6.0516,-1.7929,0;7.3527,-.125,0;-.8933,2.8253,0;5.9507,3.9302,0;1.4983,4.4674,0;
Duplicates	ChEBI184124_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184124_s0_p0.sdf