CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190728_p7 (104633)

Formula C₁₇H₃₈N₄O₁₀

MW 458.51

InChIKey RSLPMOUJEPMGIJ-VMHJKFQJNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.66

logP -9.5195

PSA 268.86

MR 104.662

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 456.80428

PM7_Total_Energy_ev -6259.69584

PM7_Electronic_Energy_ev -59897.18773

PM7_Dipole_Debye 23.57607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.761

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 422.02

PM7_COSMO_Volue_cubic_ang 524.99

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev -8.972

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.3446257523406153

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(CO2)O)[NH3+])O)O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[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[C@H]2OC[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/p+4/fC17H38N4O10/h18-21H/q+4

InChI_3D 1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1

AuxInfo 1/1/N:1,17,2,3,4,7,14,5,6,13,11,10,12,8,9,15,16,18,19,20,21,29,24,28,26,25,27,22,23,30,31/F:m/rA:69cCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;s14;s3;s4;s5;s6;s2s16;s14s15;s7;s10;s11;s12;s13;s17;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s18;s19;s20;s21;/rC:2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-1.4247,5.9885,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-2.4076,6.1728,0;.8287,4.2596,0;-2.7449,7.1142,0;-2.0928,7.8791,0;-.7725,6.7535,0;.8675,1.5027,0;-1.4878,9.5212,0;1.7647,7.6122,0;3.586,3.4997,0;1.1236,-1.3417,0;-2.0393,4.35,0;0,2.0104,0;-1.1032,7.7026,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.1331,5.8808,0;-.1578,4.0957,0;-3.8605,8.4625,0;-1.1421,10.4595,0;-.1373,5.9811,0;1.4725,3.1448,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-.9939,5.7347,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-2.412,5.6728,0;.8257,3.7596,0;-3.1794,6.8668,0;-2.5243,8.1317,0;-.3366,6.9983,0;1.3597,1.4149,0;-1.0186,9.3483,0;-1.9569,9.6941,0;2.2329,7.4366,0;1.2966,7.7878,0;3.2008,3.181,0;3.9712,3.8185,0;.7402,-1.6627,0;1.4446,-1.725,0;-2.5074,4.5256,0;-1.5712,4.1744,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.3073,5.4121,0;-.3334,3.6275,0;-4.3535,8.3791,0;-.6493,10.5444,0;1.9403,8.0804,0;3.9047,3.1145,0;1.5069,-1.0206,0;-2.2149,3.8819,0;

Duplicates ChEBI190728_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.sdf

Formula	C₁₇H₃₈N₄O₁₀
MW	458.51
InChIKey	RSLPMOUJEPMGIJ-VMHJKFQJNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.66
logP	-9.5195
PSA	268.86
MR	104.662
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	456.80428
PM7_Total_Energy_ev	-6259.69584
PM7_Electronic_Energy_ev	-59897.18773
PM7_Dipole_Debye	23.57607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.761
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	422.02
PM7_COSMO_Volue_cubic_ang	524.99
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	-8.972
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.3446257523406153
OPENEYE_Name	[(1~{S},2~{R},3~{S},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-4-[(2~{R},3~{R},4~{S},5~{S})-4-azaniumyl-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(CO2)O)[NH3+])O)O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[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[C@H]2OC[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/p+4/fC17H38N4O10/h18-21H/q+4
InChI_3D	1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
AuxInfo	1/1/N:1,17,2,3,4,7,14,5,6,13,11,10,12,8,9,15,16,18,19,20,21,29,24,28,26,25,27,22,23,30,31/F:m/rA:69cCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;s14;s3;s4;s5;s6;s2s16;s14s15;s7;s10;s11;s12;s13;s17;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;s18;s19;s20;s21;/rC:2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-1.4247,5.9885,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-2.4076,6.1728,0;.8287,4.2596,0;-2.7449,7.1142,0;-2.0928,7.8791,0;-.7725,6.7535,0;.8675,1.5027,0;-1.4878,9.5212,0;1.7647,7.6122,0;3.586,3.4997,0;1.1236,-1.3417,0;-2.0393,4.35,0;0,2.0104,0;-1.1032,7.7026,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.1331,5.8808,0;-.1578,4.0957,0;-3.8605,8.4625,0;-1.1421,10.4595,0;-.1373,5.9811,0;1.4725,3.1448,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-.9939,5.7347,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-2.412,5.6728,0;.8257,3.7596,0;-3.1794,6.8668,0;-2.5243,8.1317,0;-.3366,6.9983,0;1.3597,1.4149,0;-1.0186,9.3483,0;-1.9569,9.6941,0;2.2329,7.4366,0;1.2966,7.7878,0;3.2008,3.181,0;3.9712,3.8185,0;.7402,-1.6627,0;1.4446,-1.725,0;-2.5074,4.5256,0;-1.5712,4.1744,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.3073,5.4121,0;-.3334,3.6275,0;-4.3535,8.3791,0;-.6493,10.5444,0;1.9403,8.0804,0;3.9047,3.1145,0;1.5069,-1.0206,0;-2.2149,3.8819,0;
Duplicates	ChEBI190728_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p7.sdf