CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7528_p7 (3368)

Formula C₂₁H₄₆N₅O₇

MW 480.62

InChIKey ZBGPYVZLYBDXKO-XGQVVCJANA-S

Entry_Date 2023-11-01

Net_Charge 5

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.2

logP -7.4035

PSA 213.75

MR 124.122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 896.62021

PM7_Total_Energy_ev -6145.76467

PM7_Electronic_Energy_ev -62560.0076

PM7_Dipole_Debye 28.59986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -21.86

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 495.08

PM7_COSMO_Volue_cubic_ang 602.09

PM7_Electron_Affinity_ev -0.782

PM7_Ionization_Energy_ev -8.918

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 1.9973783639829559

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{R},5~{S})-5-azaniumyl-4-[[(2~{S},3~{R})-3-azaniumyl-6-(azaniumylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-3-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-ethyl-ammonium

SMILES C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)O)[NH2+]C)(C)O)[NH2+]CC)[NH3+])C[NH3+]

Canonical_SMILES CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@]1(C)O)[NH2+]C)O)O)O[C@H]1OC(=CC[C@H]1[NH3+])C[NH3+]

InChI 1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/fC21H46N5O7/h22-26H/q+5

InChI_3D 1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1

AuxInfo 1/1/N:18,17,19,21,1,3,4,20,5,2,6,7,8,10,13,11,12,9,14,15,16,24,22,23,25,26,29,30,31,28,27,32,33/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s5s9;s7;s8;s11s12;s6;;s9s15;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s10;s13;s16;s11s14;s12s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.294,3.3691,0;1.5648,8.4981,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-.1703,8.5084,0;.6972,9.0058,0;1.5589,3.3794,0;2.4353,4.8768,0;1.5589,4.3845,0;.8675,1.5027,0;.6884,7.0007,0;-.1791,7.5084,0;-.7889,5.8681,0;4.3482,7.181,0;-2.8818,8.0495,0;-1.735,2.0001,0;3.9998,6.2437,0;1.8525,.6702,0;3.546,1.5266,0;-2.6025,2.4976,0;-1.8958,8.2164,0;3.6513,5.3064,0;0,2.0104,0;1.5648,7.493,0;-.4223,10.3509,0;-.1657,4.0874,0;-1.1625,7.6898,0;1.2132,2.441,0;1.3236,6.2284,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;3.787,3.4525,0;3.4627,2.8984,0;1.7376,8.9673,0;2.057,8.4103,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-.339,8.9791,0;1.0205,9.3873,0;1.0667,3.4672,0;2.7597,5.2573,0;1.3916,4.8557,0;1.3597,1.4149,0;.364,6.6202,0;-.3203,5.6939,0;-1.2576,6.0423,0;-.9632,5.3994,0;3.8796,7.3553,0;4.8169,7.0068,0;4.5225,7.6497,0;-2.7983,7.5565,0;-2.9652,8.5425,0;-3.3748,7.9661,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4684,6.0695,0;3.5311,6.4179,0;1.7661,1.1627,0;1.9388,.1777,0;3.1617,1.2068,0;3.9303,1.8465,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.8123,7.7234,0;4.12,5.1321,0;-.2495,10.82,0;-.4856,4.4717,0;-1.4869,7.3093,0;2.345,.7565,0;3.8659,1.1423,0;-3.0362,2.7463,0;-1.9792,8.7094,0;3.1826,5.4806,0;

Duplicates ChEBI7528_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.sdf

Formula	C₂₁H₄₆N₅O₇
MW	480.62
InChIKey	ZBGPYVZLYBDXKO-XGQVVCJANA-S
Entry_Date	2023-11-01
Net_Charge	5
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.2
logP	-7.4035
PSA	213.75
MR	124.122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	896.62021
PM7_Total_Energy_ev	-6145.76467
PM7_Electronic_Energy_ev	-62560.0076
PM7_Dipole_Debye	28.59986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-21.86
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	495.08
PM7_COSMO_Volue_cubic_ang	602.09
PM7_Electron_Affinity_ev	-0.782
PM7_Ionization_Energy_ev	-8.918
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	1.9973783639829559
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-azaniumyl-4-[[(2~{S},3~{R})-3-azaniumyl-6-(azaniumylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-3-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-ethyl-ammonium
SMILES	C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)O)[NH2+]C)(C)O)[NH2+]CC)[NH3+])C[NH3+]
Canonical_SMILES	CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@]1(C)O)[NH2+]C)O)O)O[C@H]1OC(=CC[C@H]1[NH3+])C[NH3+]
InChI	1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/fC21H46N5O7/h22-26H/q+5
InChI_3D	1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1
AuxInfo	1/1/N:18,17,19,21,1,3,4,20,5,2,6,7,8,10,13,11,12,9,14,15,16,24,22,23,25,26,29,30,31,28,27,32,33/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s5s9;s7;s8;s11s12;s6;;s9s15;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s10;s13;s16;s11s14;s12s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.294,3.3691,0;1.5648,8.4981,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-.1703,8.5084,0;.6972,9.0058,0;1.5589,3.3794,0;2.4353,4.8768,0;1.5589,4.3845,0;.8675,1.5027,0;.6884,7.0007,0;-.1791,7.5084,0;-.7889,5.8681,0;4.3482,7.181,0;-2.8818,8.0495,0;-1.735,2.0001,0;3.9998,6.2437,0;1.8525,.6702,0;3.546,1.5266,0;-2.6025,2.4976,0;-1.8958,8.2164,0;3.6513,5.3064,0;0,2.0104,0;1.5648,7.493,0;-.4223,10.3509,0;-.1657,4.0874,0;-1.1625,7.6898,0;1.2132,2.441,0;1.3236,6.2284,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;3.787,3.4525,0;3.4627,2.8984,0;1.7376,8.9673,0;2.057,8.4103,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-.339,8.9791,0;1.0205,9.3873,0;1.0667,3.4672,0;2.7597,5.2573,0;1.3916,4.8557,0;1.3597,1.4149,0;.364,6.6202,0;-.3203,5.6939,0;-1.2576,6.0423,0;-.9632,5.3994,0;3.8796,7.3553,0;4.8169,7.0068,0;4.5225,7.6497,0;-2.7983,7.5565,0;-2.9652,8.5425,0;-3.3748,7.9661,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4684,6.0695,0;3.5311,6.4179,0;1.7661,1.1627,0;1.9388,.1777,0;3.1617,1.2068,0;3.9303,1.8465,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.8123,7.7234,0;4.12,5.1321,0;-.2495,10.82,0;-.4856,4.4717,0;-1.4869,7.3093,0;2.345,.7565,0;3.8659,1.1423,0;-3.0362,2.7463,0;-1.9792,8.7094,0;3.1826,5.4806,0;
Duplicates	ChEBI7528_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p7.sdf