CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184133 (98855)

Formula C₂₄H₄₁N₃O₁₆

MW 627.6

InChIKey LRDDKCYRFNJZBX-PLJOYGPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.91

logP -6.1263

PSA 303.13

MR 136.094

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -703.03115

PM7_Total_Energy_ev -8785.38467

PM7_Electronic_Energy_ev -95015.13087

PM7_Dipole_Debye 6.12236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 529.08

PM7_COSMO_Volue_cubic_ang 698.64

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.821

PM7_Global_Hardness_ev 4.9105

PM7_Global_Softness_ev 0.20364524997454433

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.227625

PM7_Electrophilicity_ev 2.2670035892475306

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C

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

InChI 1/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/f/h25-27H

InChI_3D 1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1

AuxInfo 1/1/N:17,15,16,1,20,18,19,4,2,3,21,22,11,12,5,6,23,9,7,8,24,10,13,14,27,25,26,28,39,37,38,31,29,30,40,41,36,34,35,32,33,43,42/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10;s5;s6;s2;s3;s4;s11;s12;;s1;s20;s21;s22s23;s2s5;s3s6;s4s21;d1;d2;d3;d4;s11s13;s12s14;s7;s8;s9;s18;s19;s20;s22;s23;s10s13;s14s24;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-8.2215,-1.5544,0;-.8186,-1.9129,0;-5.9921,-1.5272,0;-9.7213,-1.6903,0;-.8675,.4975,0;-6.0481,.8831,0;;-5.1792,.3881,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.3161,1.8933,0;-.8675,1.5027,0;-6.0511,1.8883,0;-1.1588,-2.8533,0;-6.3296,-2.4685,0;-10.7053,-1.8687,0;1.4725,3.1448,0;-3.7159,3.5372,0;-9.1139,3.3653,0;-8.4,-.5704,0;-8.9354,2.3814,0;-8.5784,.4135,0;-8.7569,1.3975,0;-1.4629,-1.1481,0;-6.6386,-.7643,0;-9.3839,-.7489,0;-8.9844,-2.2009,0;.1659,-1.7374,0;-5.0082,-1.3488,0;-9.0748,-2.4531,0;0,2.0104,0;-5.1851,2.3985,0;1.1236,-1.3417,0;-4.5349,-.3767,0;2.5912,.7997,0;1.8182,4.0831,0;-3.3729,4.4766,0;-9.2923,4.3493,0;-7.9514,2.5599,0;-9.5624,.235,0;-2.5903,1.1954,0;-7.773,1.5759,0;-7.7508,-1.7231,0;-1.36,.5838,0;-6.5409,.968,0;-.321,-.3833,0;-5.4991,.0038,0;1.0376,.0273,0;-4.1416,.4185,0;1.3597,1.4149,0;-3.8236,1.807,0;-1.0404,1.9719,0;-6.2253,2.3569,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.8589,-2.6373,0;-6.8002,-2.2998,0;-6.4983,-2.9392,0;-10.7945,-1.3768,0;-11.1972,-1.958,0;-10.616,-2.3607,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1856,3.7087,0;-3.2462,3.3657,0;-9.6058,3.2761,0;-8.6219,3.4546,0;-7.908,-.4812,0;-9.4274,2.2922,0;-8.0865,.5027,0;-9.2489,1.3082,0;-1.9551,-1.2359,0;-7.1306,-.8535,0;-9.7072,-.3675,0;1.6161,-1.2553,0;-4.0426,-.2889,0;2.9122,.4164,0;1.4983,4.4674,0;-3.6939,4.8599,0;-9.763,4.518,0;-7.7827,3.0306,0;-9.8857,.6165,0;

Duplicates ChEBI184133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.sdf

Formula	C₂₄H₄₁N₃O₁₆
MW	627.6
InChIKey	LRDDKCYRFNJZBX-PLJOYGPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.91
logP	-6.1263
PSA	303.13
MR	136.094
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-703.03115
PM7_Total_Energy_ev	-8785.38467
PM7_Electronic_Energy_ev	-95015.13087
PM7_Dipole_Debye	6.12236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	529.08
PM7_COSMO_Volue_cubic_ang	698.64
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.821
PM7_Global_Hardness_ev	4.9105
PM7_Global_Softness_ev	0.20364524997454433
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.227625
PM7_Electrophilicity_ev	2.2670035892475306
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI	1/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/f/h25-27H
InChI_3D	1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1
AuxInfo	1/1/N:17,15,16,1,20,18,19,4,2,3,21,22,11,12,5,6,23,9,7,8,24,10,13,14,27,25,26,28,39,37,38,31,29,30,40,41,36,34,35,32,33,43,42/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s9;s10;s5;s6;s2;s3;s4;s11;s12;;s1;s20;s21;s22s23;s2s5;s3s6;s4s21;d1;d2;d3;d4;s11s13;s12s14;s7;s8;s9;s18;s19;s20;s22;s23;s10s13;s14s24;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-8.2215,-1.5544,0;-.8186,-1.9129,0;-5.9921,-1.5272,0;-9.7213,-1.6903,0;-.8675,.4975,0;-6.0481,.8831,0;;-5.1792,.3881,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.3161,1.8933,0;-.8675,1.5027,0;-6.0511,1.8883,0;-1.1588,-2.8533,0;-6.3296,-2.4685,0;-10.7053,-1.8687,0;1.4725,3.1448,0;-3.7159,3.5372,0;-9.1139,3.3653,0;-8.4,-.5704,0;-8.9354,2.3814,0;-8.5784,.4135,0;-8.7569,1.3975,0;-1.4629,-1.1481,0;-6.6386,-.7643,0;-9.3839,-.7489,0;-8.9844,-2.2009,0;.1659,-1.7374,0;-5.0082,-1.3488,0;-9.0748,-2.4531,0;0,2.0104,0;-5.1851,2.3985,0;1.1236,-1.3417,0;-4.5349,-.3767,0;2.5912,.7997,0;1.8182,4.0831,0;-3.3729,4.4766,0;-9.2923,4.3493,0;-7.9514,2.5599,0;-9.5624,.235,0;-2.5903,1.1954,0;-7.773,1.5759,0;-7.7508,-1.7231,0;-1.36,.5838,0;-6.5409,.968,0;-.321,-.3833,0;-5.4991,.0038,0;1.0376,.0273,0;-4.1416,.4185,0;1.3597,1.4149,0;-3.8236,1.807,0;-1.0404,1.9719,0;-6.2253,2.3569,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.8589,-2.6373,0;-6.8002,-2.2998,0;-6.4983,-2.9392,0;-10.7945,-1.3768,0;-11.1972,-1.958,0;-10.616,-2.3607,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1856,3.7087,0;-3.2462,3.3657,0;-9.6058,3.2761,0;-8.6219,3.4546,0;-7.908,-.4812,0;-9.4274,2.2922,0;-8.0865,.5027,0;-9.2489,1.3082,0;-1.9551,-1.2359,0;-7.1306,-.8535,0;-9.7072,-.3675,0;1.6161,-1.2553,0;-4.0426,-.2889,0;2.9122,.4164,0;1.4983,4.4674,0;-3.6939,4.8599,0;-9.763,4.518,0;-7.7827,3.0306,0;-9.8857,.6165,0;
Duplicates	ChEBI184133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184133.sdf