CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18142_p7 (6856)

Formula C₂₀H₄₃N₅O₁₁

MW 529.59

InChIKey JVNRAWAXQAGKBK-YXGYLFRFNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.94

logP -9.6239

PSA 297.96

MR 122.085

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 370.31288

PM7_Total_Energy_ev -7179.23151

PM7_Electronic_Energy_ev -74645.99442

PM7_Dipole_Debye 18.37596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.179

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 476.18

PM7_COSMO_Volue_cubic_ang 618.03

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev -8.611

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.128816891185693

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(acetamidomethyl)-3-azaniumyl-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-azaniumyl-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C(=O)(C)NCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])[NH3+])O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O

InChI 1/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/fC20H43N5O11/h21-25H/q+4

InChI_3D 1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1

AuxInfo 1/1/N:18,2,19,20,1,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,21,22,23,24,25,34,26,29,33,31,30,32,28,27,35,36/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s1;s15;s14;s3;s4;s5;s6;s1s19;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s20;s7s16;s8s17;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s21;s22;s23;s24;/rC:7.0495,6.3758,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;5.2629,2.7254,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.1304,2.2279,0;2.4264,2.8717,0;6.9979,2.7254,0;-.8675,1.5027,0;6.9979,3.7306,0;5.2629,3.7306,0;.8675,1.5027,0;7.3952,7.3141,0;7.3436,4.6689,0;-1.4725,3.1448,0;3.8893,6.0302,0;.9636,6.0302,0;1.1236,-1.3417,0;4.6675,1.0797,0;7.6893,5.6072,0;6.064,6.206,0;0,2.0104,0;6.1304,4.2383,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.2539,.8862,0;3.0707,2.1069,0;8.7216,3.0276,0;-1.8182,4.0831,0;4.2784,3.555,0;1.2132,2.441,0;2.1054,5.2654,0;2.7474,5.2654,0;3.7864,4.2982,0;1.0664,4.2982,0;-.321,-.3833,0;4.7704,2.8117,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;5.8093,1.8445,0;2.1043,2.4893,0;7.168,2.2552,0;-1.3597,1.4149,0;7.4901,3.6428,0;5.09,4.1997,0;1.3597,1.4149,0;6.9261,7.487,0;7.8644,7.1413,0;7.5681,7.7833,0;6.8744,4.8417,0;7.8127,4.496,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4191,6.2003,0;4.3595,5.8601,0;1.4338,6.2003,0;.4934,5.8601,0;.7402,-1.6627,0;1.4446,-1.725,0;5.1377,.9096,0;4.4974,.6096,0;8.182,5.6921,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.0825,.4165,0;2.9006,1.6367,0;9.0426,2.6442,0;-2.311,4.168,0;4.0594,6.5004,0;.7935,6.5004,0;1.5069,-1.0206,0;4.1973,1.2498,0;

Duplicates ChEBI18142_p7;ChEBI58390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.sdf

Formula	C₂₀H₄₃N₅O₁₁
MW	529.59
InChIKey	JVNRAWAXQAGKBK-YXGYLFRFNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.94
logP	-9.6239
PSA	297.96
MR	122.085
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	370.31288
PM7_Total_Energy_ev	-7179.23151
PM7_Electronic_Energy_ev	-74645.99442
PM7_Dipole_Debye	18.37596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.179
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	476.18
PM7_COSMO_Volue_cubic_ang	618.03
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	-8.611
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.128816891185693
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(acetamidomethyl)-3-azaniumyl-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-azaniumyl-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)(C)NCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)[NH3+])O)[NH3+])[NH3+])[NH3+])O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)[NH3+])O
InChI	1/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/fC20H43N5O11/h21-25H/q+4
InChI_3D	1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1
AuxInfo	1/1/N:18,2,19,20,1,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,21,22,23,24,25,34,26,29,33,31,30,32,28,27,35,36/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s1;s15;s14;s3;s4;s5;s6;s1s19;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s20;s7s16;s8s17;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s21;s22;s23;s24;/rC:7.0495,6.3758,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;5.2629,2.7254,0;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;6.1304,2.2279,0;2.4264,2.8717,0;6.9979,2.7254,0;-.8675,1.5027,0;6.9979,3.7306,0;5.2629,3.7306,0;.8675,1.5027,0;7.3952,7.3141,0;7.3436,4.6689,0;-1.4725,3.1448,0;3.8893,6.0302,0;.9636,6.0302,0;1.1236,-1.3417,0;4.6675,1.0797,0;7.6893,5.6072,0;6.064,6.206,0;0,2.0104,0;6.1304,4.2383,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.2539,.8862,0;3.0707,2.1069,0;8.7216,3.0276,0;-1.8182,4.0831,0;4.2784,3.555,0;1.2132,2.441,0;2.1054,5.2654,0;2.7474,5.2654,0;3.7864,4.2982,0;1.0664,4.2982,0;-.321,-.3833,0;4.7704,2.8117,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;5.8093,1.8445,0;2.1043,2.4893,0;7.168,2.2552,0;-1.3597,1.4149,0;7.4901,3.6428,0;5.09,4.1997,0;1.3597,1.4149,0;6.9261,7.487,0;7.8644,7.1413,0;7.5681,7.7833,0;6.8744,4.8417,0;7.8127,4.496,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4191,6.2003,0;4.3595,5.8601,0;1.4338,6.2003,0;.4934,5.8601,0;.7402,-1.6627,0;1.4446,-1.725,0;5.1377,.9096,0;4.4974,.6096,0;8.182,5.6921,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.0825,.4165,0;2.9006,1.6367,0;9.0426,2.6442,0;-2.311,4.168,0;4.0594,6.5004,0;.7935,6.5004,0;1.5069,-1.0206,0;4.1973,1.2498,0;
Duplicates	ChEBI18142_p7;ChEBI58390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18142_p7.sdf