CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190395_p7 (104454)

Formula C₁₂H₃₀N₄O₅

MW 310.39

InChIKey QBWLTQZEVUXXSR-RLFKDYCRNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.54

logP -6.9536

PSA 189.71

MR 77.0858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 696.47585

PM7_Total_Energy_ev -4060.06197

PM7_Electronic_Energy_ev -32778.15327

PM7_Dipole_Debye 11.43509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.245

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 321.88

PM7_COSMO_Volue_cubic_ang 376.19

PM7_Electron_Affinity_ev -1.225

PM7_Ionization_Energy_ev -10.236

PM7_Energy_Gap_ev 10.236

PM7_Global_Hardness_ev 5.118

PM7_Global_Softness_ev 0.19538882375928096

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.2795

PM7_Electrophilicity_ev 1.7410181955842126

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

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

Canonical_SMILES [NH3+]C[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[C@@H]1O)[NH3+]

InChI 1/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/p+4/fC12H30N4O5/h13-16H/q+4

InChI_3D 1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/p+4/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/1/N:1,2,12,3,4,5,6,10,7,9,8,11,16,13,14,15,18,19,20,17,21/F:m/rA:51cCCCCCCCCCCCCN+N+N+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s7s8;s6;s5;s10;s3;s4;s5;s12;s10s11;s6;s7;s9;s8s11;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s13;s14;s15;s16;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.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;1.8182,4.0831,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.9417,2.9719,0;1.0033,3.3177,0;-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;2.2874,3.9103,0;1.349,4.256,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;1.9911,4.5523,0;

Duplicates ChEBI190395_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.sdf

Formula	C₁₂H₃₀N₄O₅
MW	310.39
InChIKey	QBWLTQZEVUXXSR-RLFKDYCRNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.54
logP	-6.9536
PSA	189.71
MR	77.0858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	696.47585
PM7_Total_Energy_ev	-4060.06197
PM7_Electronic_Energy_ev	-32778.15327
PM7_Dipole_Debye	11.43509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.245
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	321.88
PM7_COSMO_Volue_cubic_ang	376.19
PM7_Electron_Affinity_ev	-1.225
PM7_Ionization_Energy_ev	-10.236
PM7_Energy_Gap_ev	10.236
PM7_Global_Hardness_ev	5.118
PM7_Global_Softness_ev	0.19538882375928096
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.2795
PM7_Electrophilicity_ev	1.7410181955842126
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(CC(C(O2)C[NH3+])O)[NH3+])O)O)[NH3+]
Canonical_SMILES	[NH3+]C[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[C@@H]1O)[NH3+]
InChI	1/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/p+4/fC12H30N4O5/h13-16H/q+4
InChI_3D	1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/p+4/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/1/N:1,2,12,3,4,5,6,10,7,9,8,11,16,13,14,15,18,19,20,17,21/F:m/rA:51cCCCCCCCCCCCCN+N+N+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s7s8;s6;s5;s10;s3;s4;s5;s12;s10s11;s6;s7;s9;s8s11;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s13;s14;s15;s16;/rC:-5.3099,1.0095,0;;-5.3187,2.0095,0;-4.4423,.5121,0;-.8675,.4975,0;.8675,.4975,0;-4.4511,2.5173,0;-3.5748,1.0198,0;-3.5748,2.025,0;.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;1.8182,4.0831,0;0,2.0104,0;2.5912,.7997,0;-5.5865,3.8489,0;-2.9892,3.6741,0;-1.852,1.3271,0;-5.4786,.5388,0;-5.8029,1.093,0;.321,-.3833,0;-.321,-.3833,0;-5.4929,2.4782,0;-4.7622,.1278,0;-1.36,.5838,0;1.0376,.0273,0;-4.1335,2.9034,0;-3.4019,.5507,0;-3.082,1.9401,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.9417,2.9719,0;1.0033,3.3177,0;-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;2.2874,3.9103,0;1.349,4.256,0;2.9122,.4164,0;-5.4192,4.3201,0;-2.4975,3.7648,0;-7.5314,1.6015,0;-3.4725,-.6322,0;-1.933,-.978,0;1.9911,4.5523,0;
Duplicates	ChEBI190395_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190395_p7.sdf