CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7933_p7 (3548)

Formula C₁₂H₂₈N₃O₇

MW 326.37

InChIKey JGSMDVGTXBPWIM-HYZAQWEWNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.22

logP -7.2324

PSA 202.53

MR 75.4443

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.1065

PM7_Total_Energy_ev -4451.02607

PM7_Electronic_Energy_ev -35697.61424

PM7_Dipole_Debye 17.82839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.654

PM7_LUMO_Energy_ev -9.31

PM7_COSMO_Area_square_ang 319.03

PM7_COSMO_Volue_cubic_ang 379.65

PM7_Electron_Affinity_ev 9.31

PM7_Ionization_Energy_ev 18.654

PM7_Energy_Gap_ev 9.344

PM7_Global_Hardness_ev 4.672

PM7_Global_Softness_ev 0.21404109589041095

PM7_Chemical_Potential_ev -13.982

PM7_Electronigativity_ev 13.982

PM7_Back_Donation_Energy_ev -1.168

PM7_Electrophilicity_ev 20.922123715753425

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])O)O)[NH3+]

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

InChI 1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/fC12H28N3O7/h13-15H/q+3

InChI_3D 1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

AuxInfo 1/1/N:1,12,2,3,10,4,5,9,7,8,6,11,13,14,15,21,17,20,18,19,16,22/F:m/rA:50cCCCCCCCCCCCCN+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s10s11;s5;s7;s8;s9;s12;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;s13;s14;s15;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;1.4983,4.4674,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;

Duplicates ChEBI7933_p7;ChEBI65015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.sdf

Formula	C₁₂H₂₈N₃O₇
MW	326.37
InChIKey	JGSMDVGTXBPWIM-HYZAQWEWNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.22
logP	-7.2324
PSA	202.53
MR	75.4443
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.1065
PM7_Total_Energy_ev	-4451.02607
PM7_Electronic_Energy_ev	-35697.61424
PM7_Dipole_Debye	17.82839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.654
PM7_LUMO_Energy_ev	-9.31
PM7_COSMO_Area_square_ang	319.03
PM7_COSMO_Volue_cubic_ang	379.65
PM7_Electron_Affinity_ev	9.31
PM7_Ionization_Energy_ev	18.654
PM7_Energy_Gap_ev	9.344
PM7_Global_Hardness_ev	4.672
PM7_Global_Softness_ev	0.21404109589041095
PM7_Chemical_Potential_ev	-13.982
PM7_Electronigativity_ev	13.982
PM7_Back_Donation_Energy_ev	-1.168
PM7_Electrophilicity_ev	20.922123715753425
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/fC12H28N3O7/h13-15H/q+3
InChI_3D	1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
AuxInfo	1/1/N:1,12,2,3,10,4,5,9,7,8,6,11,13,14,15,21,17,20,18,19,16,22/F:m/rA:50cCCCCCCCCCCCCN+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;s9;s4;s10;s2;s3;s4;s10s11;s5;s7;s8;s9;s12;s6s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;s13;s14;s15;/rC:-5.3099,1.0095,0;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;;-3.5748,2.025,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-7.0397,1.6921,0;-3.7958,-.2508,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5865,3.8489,0;1.1236,-1.3417,0;-2.9892,3.6741,0;2.5912,.7997,0;1.8182,4.0831,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;-4.1335,2.9034,0;-3.4019,.5507,0;-.321,-.3833,0;-3.082,1.9401,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.949,1.2004,0;-7.1303,2.1839,0;-3.4143,.0725,0;-4.1772,-.574,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-5.4192,4.3201,0;.9521,-1.8113,0;-2.4975,3.7648,0;2.9122,.4164,0;1.4983,4.4674,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;
Duplicates	ChEBI7933_p7;ChEBI65015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7933_p7.sdf