CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28147_p7 (8058)

Formula C₂₁H₄₅N₅O₈

MW 495.62

InChIKey RLGSXXMFPPOROB-VOMSMNRZNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.83

logP -6.585

PSA 226.24

MR 123.539

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 492.26764

PM7_Total_Energy_ev -6443.28968

PM7_Electronic_Energy_ev -68025.99199

PM7_Dipole_Debye 19.16263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.129

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 465

PM7_COSMO_Volue_cubic_ang 601.59

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev -8.683

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.1279629448347346

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},6~{S})-3-acetamido-6-(azaniumylmethyl)tetrahydropyran-2-yl]oxy-4,6-bis(azaniumyl)-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium

SMILES C(=O)(C)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])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)/p+4/fC21H45N5O8/h22-26H/q+4

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)/p+4/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:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s26;/rC:2.4945,-.0965,0;;-.8675,.4975,0;.4912,5.201,0;5.7198,6.7422,0;.8675,.4975,0;.8286,4.2596,0;1.1333,5.9677,0;4.3863,7.8523,0;1.8182,4.0831,0;2.1229,5.7912,0;3.7443,7.0856,0;2.4703,4.848,0;-.8675,1.5027,0;.8675,1.5027,0;4.0918,6.1424,0;5.3723,7.6854,0;3.4795,.0762,0;7.0942,7.9977,0;5.3142,10.441,0;-2.5903,1.1954,0;-.896,3.9625,0;1.4762,6.907,0;-3.5748,1.0198,0;1.8525,.6702,0;4.9768,9.4997,0;2.1516,-1.0358,0;5.0813,5.9659,0;0,2.0104,0;2.6167,8.4239,0;3.5899,3.503,0;5.3664,8.6854,0;1.2132,2.441,0;3.1073,5.9668,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;.1702,5.5844,0;.0574,4.9523,0;6.0442,6.3617,0;6.1513,6.9947,0;1.0376,.0273,0;.8272,3.7596,0;.7003,6.2177,0;3.9525,8.101,0;2.2497,3.8306,0;2.1229,6.2912,0;3.312,6.8343,0;2.9034,5.098,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.0918,5.6424,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;7.1834,7.5057,0;7.005,8.4897,0;7.5862,8.087,0;4.8435,10.6097,0;5.7848,10.2723,0;5.4829,10.9117,0;-2.6781,1.6877,0;-2.5025,.7032,0;-.9809,4.4552,0;-.8111,3.4697,0;1.0066,7.0785,0;1.9459,6.7355,0;-3.6626,1.5121,0;-4.067,.932,0;2.0239,1.1399,0;4.5061,9.6684,0;2.1245,8.3361,0;4.0827,3.5879,0;5.798,8.9379,0;-1.3887,3.8776,0;1.6477,7.3767,0;-3.487,.5276,0;5.4474,9.331,0;

Duplicates ChEBI28147_p7;ChEBI58552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.sdf

Formula	C₂₁H₄₅N₅O₈
MW	495.62
InChIKey	RLGSXXMFPPOROB-VOMSMNRZNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.83
logP	-6.585
PSA	226.24
MR	123.539
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	492.26764
PM7_Total_Energy_ev	-6443.28968
PM7_Electronic_Energy_ev	-68025.99199
PM7_Dipole_Debye	19.16263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.129
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	465
PM7_COSMO_Volue_cubic_ang	601.59
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	-8.683
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.1279629448347346
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},6~{S})-3-acetamido-6-(azaniumylmethyl)tetrahydropyran-2-yl]oxy-4,6-bis(azaniumyl)-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium
SMILES	C(=O)(C)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])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)/p+4/fC21H45N5O8/h22-26H/q+4
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)/p+4/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:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s26;/rC:2.4945,-.0965,0;;-.8675,.4975,0;.4912,5.201,0;5.7198,6.7422,0;.8675,.4975,0;.8286,4.2596,0;1.1333,5.9677,0;4.3863,7.8523,0;1.8182,4.0831,0;2.1229,5.7912,0;3.7443,7.0856,0;2.4703,4.848,0;-.8675,1.5027,0;.8675,1.5027,0;4.0918,6.1424,0;5.3723,7.6854,0;3.4795,.0762,0;7.0942,7.9977,0;5.3142,10.441,0;-2.5903,1.1954,0;-.896,3.9625,0;1.4762,6.907,0;-3.5748,1.0198,0;1.8525,.6702,0;4.9768,9.4997,0;2.1516,-1.0358,0;5.0813,5.9659,0;0,2.0104,0;2.6167,8.4239,0;3.5899,3.503,0;5.3664,8.6854,0;1.2132,2.441,0;3.1073,5.9668,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;.1702,5.5844,0;.0574,4.9523,0;6.0442,6.3617,0;6.1513,6.9947,0;1.0376,.0273,0;.8272,3.7596,0;.7003,6.2177,0;3.9525,8.101,0;2.2497,3.8306,0;2.1229,6.2912,0;3.312,6.8343,0;2.9034,5.098,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.0918,5.6424,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;7.1834,7.5057,0;7.005,8.4897,0;7.5862,8.087,0;4.8435,10.6097,0;5.7848,10.2723,0;5.4829,10.9117,0;-2.6781,1.6877,0;-2.5025,.7032,0;-.9809,4.4552,0;-.8111,3.4697,0;1.0066,7.0785,0;1.9459,6.7355,0;-3.6626,1.5121,0;-4.067,.932,0;2.0239,1.1399,0;4.5061,9.6684,0;2.1245,8.3361,0;4.0827,3.5879,0;5.798,8.9379,0;-1.3887,3.8776,0;1.6477,7.3767,0;-3.487,.5276,0;5.4474,9.331,0;
Duplicates	ChEBI28147_p7;ChEBI58552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28147_p7.sdf