CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18137_p0 (6850)

Formula C₁₈H₃₂N₂O₂₄S₃

MW 756.63

InChIKey JAXHHZAWQAGVNS-CXPACRAWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 26

HB_Donor 12

HB_Acceptor 17

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -10.85

logP -4.1264

PSA 449.59

MR 135.752

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -994.11832

PM7_Total_Energy_ev -10632.1275

PM7_Electronic_Energy_ev -116372.55361

PM7_Dipole_Debye 12.31336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 524.98

PM7_COSMO_Volue_cubic_ang 721.09

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 2.9872067430025444

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)OC3C(C(C(C(O3)CO)O)O)N)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]2C(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/f/h26,29,32,35H

InChI_3D 1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,21,31,36,22,23,38,26,27,40,24,25,39,44,30,29,42,41,28,43,45,47,46/E:(26,27)(29,30,31)(32,33,34)(35,36,37)/F:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,31,21,36,38,22,23,40,26,27,39,24,25,44,30,29,42,41,28,43,45,47,46/E:(30,31)(33,34)(36,37)/CRV:45.6,46.6,47.6/rA:79cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;s2s16;s12s14;s13s15;s1;s6;s7;s8;s9;s15;s17;;;;s5s14;s10s16;s11;s18;s20d22d23s38;d24d25s39s43;d26d27s40s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.6736,-1.5858,0;2.3871,6.494,0;-.8675,.4975,0;-3.5382,-2.0883,0;2.7218,5.5517,0;;-3.5411,-3.0884,0;2.0775,4.7869,0;.8675,.4975,0;-2.6706,-3.591,0;1.0884,4.9663,0;-1.8031,-2.0885,0;1.3981,6.6734,0;.8675,1.5027,0;-1.5511,-4.936,0;-.6353,4.6641,0;-3.801,-.2474,0;4.1126,6.7861,0;-2.1921,.3868,0;3.5237,8.0719,0;5.3984,7.375,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-1.7972,-3.0936,0;.7437,5.9105,0;-2.4963,2.0919,0;-5.2619,-2.3905,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.1413,-4.7322,0;2.0079,8.3137,0;-.9113,-5.7046,0;4.8095,8.6608,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.2077,-.4429,0;1.4725,3.1448,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.3525,-1.2025,0;2.3901,6.994,0;-1.36,.5838,0;-3.7096,-1.6187,0;3.1563,5.7991,0;-.321,-.3833,0;-4.0333,-3.0006,0;2.5098,4.5356,0;1.0376,.0273,0;-2.9928,-3.9734,0;1.087,4.4663,0;-1.3103,-2.1734,0;.9673,6.9273,0;1.3597,1.4149,0;-1.1668,-4.6162,0;-1.9353,-5.2559,0;-.7216,5.1566,0;-.5489,4.1716,0;-4.2932,-.3352,0;-3.6309,.2228,0;4.4314,6.4009,0;-2.9885,2.0041,0;-5.5829,-2.0072,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.6338,-4.8186,0;1.6891,8.699,0;-.4186,-5.6197,0;4.4907,9.046,0;4.7326,1.6148,0;-3.9112,4.5293,0;

Duplicates ChEBI18137_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.sdf

Formula	C₁₈H₃₂N₂O₂₄S₃
MW	756.63
InChIKey	JAXHHZAWQAGVNS-CXPACRAWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	26
HB_Donor	12
HB_Acceptor	17
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-10.85
logP	-4.1264
PSA	449.59
MR	135.752
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-994.11832
PM7_Total_Energy_ev	-10632.1275
PM7_Electronic_Energy_ev	-116372.55361
PM7_Dipole_Debye	12.31336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	524.98
PM7_COSMO_Volue_cubic_ang	721.09
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	2.9872067430025444
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)OC3C(C(C(C(O3)CO)O)O)N)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]2C(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/f/h26,29,32,35H
InChI_3D	1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,21,31,36,22,23,38,26,27,40,24,25,39,44,30,29,42,41,28,43,45,47,46/E:(26,27)(29,30,31)(32,33,34)(35,36,37)/F:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,31,21,36,38,22,23,40,26,27,39,24,25,44,30,29,42,41,28,43,45,47,46/E:(30,31)(33,34)(36,37)/CRV:45.6,46.6,47.6/rA:79cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;s2s16;s12s14;s13s15;s1;s6;s7;s8;s9;s15;s17;;;;s5s14;s10s16;s11;s18;s20d22d23s38;d24d25s39s43;d26d27s40s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.6736,-1.5858,0;2.3871,6.494,0;-.8675,.4975,0;-3.5382,-2.0883,0;2.7218,5.5517,0;;-3.5411,-3.0884,0;2.0775,4.7869,0;.8675,.4975,0;-2.6706,-3.591,0;1.0884,4.9663,0;-1.8031,-2.0885,0;1.3981,6.6734,0;.8675,1.5027,0;-1.5511,-4.936,0;-.6353,4.6641,0;-3.801,-.2474,0;4.1126,6.7861,0;-2.1921,.3868,0;3.5237,8.0719,0;5.3984,7.375,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-1.7972,-3.0936,0;.7437,5.9105,0;-2.4963,2.0919,0;-5.2619,-2.3905,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.1413,-4.7322,0;2.0079,8.3137,0;-.9113,-5.7046,0;4.8095,8.6608,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.2077,-.4429,0;1.4725,3.1448,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.3525,-1.2025,0;2.3901,6.994,0;-1.36,.5838,0;-3.7096,-1.6187,0;3.1563,5.7991,0;-.321,-.3833,0;-4.0333,-3.0006,0;2.5098,4.5356,0;1.0376,.0273,0;-2.9928,-3.9734,0;1.087,4.4663,0;-1.3103,-2.1734,0;.9673,6.9273,0;1.3597,1.4149,0;-1.1668,-4.6162,0;-1.9353,-5.2559,0;-.7216,5.1566,0;-.5489,4.1716,0;-4.2932,-.3352,0;-3.6309,.2228,0;4.4314,6.4009,0;-2.9885,2.0041,0;-5.5829,-2.0072,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.6338,-4.8186,0;1.6891,8.699,0;-.4186,-5.6197,0;4.4907,9.046,0;4.7326,1.6148,0;-3.9112,4.5293,0;
Duplicates	ChEBI18137_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p0.sdf