CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28147_p0 (8057)

Formula C₂₁H₄₁N₅O₈

MW 491.58

InChIKey RLGSXXMFPPOROB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.83

logP -0.9166

PSA 216.8

MR 118.508

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.78231

PM7_Total_Energy_ev -6426.89583

PM7_Electronic_Energy_ev -65192.36086

PM7_Dipole_Debye 3.03338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 462.34

PM7_COSMO_Volue_cubic_ang 598.65

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 10.159

PM7_Global_Hardness_ev 5.0795

PM7_Global_Softness_ev 0.1968697706467172

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.269875

PM7_Electrophilicity_ev 1.8187914410867212

OPENEYE_Name ~{N}-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN

Canonical_SMILES NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)NC(=O)C

InChI 1/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

AuxInfo 1/1/N:18,19,20,3,2,4,21,5,1,14,7,8,6,13,12,10,11,9,15,16,17,24,22,23,26,25,27,31,30,32,28,29,33,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s4;s4;;s7;s8;s9;s10s11;s3;s6;s12;s5s9;s1;s17;;s14;s7;s8;s21;s1s6;s9s20;d1;s5s16;s14s15;s12;s13;s17;s10s15;s11s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s31;s32;/rC:2.4945,-.0965,0;;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;3.4795,.0762,0;6.8349,7.294,0;3.8179,8.8528,0;-2.5903,1.1954,0;-1.1552,3.2587,0;1.2169,6.2033,0;-3.5748,1.0198,0;1.8525,.6702,0;4.4644,8.0899,0;2.1516,-1.0358,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-2.6781,1.6877,0;-2.5025,.7032,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;-3.8969,1.4022,0;-3.7449,.5497,0;2.0239,1.1399,0;4.9564,8.1791,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;

Duplicates ChEBI28147_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.sdf

Formula	C₂₁H₄₁N₅O₈
MW	491.58
InChIKey	RLGSXXMFPPOROB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.83
logP	-0.9166
PSA	216.8
MR	118.508
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.78231
PM7_Total_Energy_ev	-6426.89583
PM7_Electronic_Energy_ev	-65192.36086
PM7_Dipole_Debye	3.03338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	462.34
PM7_COSMO_Volue_cubic_ang	598.65
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	10.159
PM7_Global_Hardness_ev	5.0795
PM7_Global_Softness_ev	0.1968697706467172
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.269875
PM7_Electrophilicity_ev	1.8187914410867212
OPENEYE_Name	~{N}-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN
Canonical_SMILES	NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)NC(=O)C
InChI	1/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
AuxInfo	1/1/N:18,19,20,3,2,4,21,5,1,14,7,8,6,13,12,10,11,9,15,16,17,24,22,23,26,25,27,31,30,32,28,29,33,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s4;s4;;s7;s8;s9;s10s11;s3;s6;s12;s5s9;s1;s17;;s14;s7;s8;s21;s1s6;s9s20;d1;s5s16;s14s15;s12;s13;s17;s10s15;s11s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;s31;s32;/rC:2.4945,-.0965,0;;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;3.4795,.0762,0;6.8349,7.294,0;3.8179,8.8528,0;-2.5903,1.1954,0;-1.1552,3.2587,0;1.2169,6.2033,0;-3.5748,1.0198,0;1.8525,.6702,0;4.4644,8.0899,0;2.1516,-1.0358,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-2.6781,1.6877,0;-2.5025,.7032,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;-3.8969,1.4022,0;-3.7449,.5497,0;2.0239,1.1399,0;4.9564,8.1791,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;
Duplicates	ChEBI28147_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p0.sdf