CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190275_p7 (104371)

Formula C₂₃H₄₈N₄O₁₅

MW 620.65

InChIKey VCHIDEKSPVNIGR-WZGOUNKZNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 13

HB_Acceptor 9

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.28

logP -11.6953

PSA 348.01

MR 137.046

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.24579

PM7_Total_Energy_ev -8609.51966

PM7_Electronic_Energy_ev -98158.59564

PM7_Dipole_Debye 33.20755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.98

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 510.39

PM7_COSMO_Volue_cubic_ang 708.2

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev -8.386

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.281406630097782

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)[NH3+])O)O)[NH3+]

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

InChI 1/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+4/fC23H48N4O15/h24-27H/q+4

InChI_3D 1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/1/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,24,25,26,27,37,38,39,31,34,35,32,33,36,28,29,30,40,42,41/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s21;s22;s23;s7s18;s10s20;s13s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-1.9562,8.3734,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-1.6871,9.3365,0;-4.3131,1.8933,0;.8675,.4975,0;-.7199,9.5906,0;-3.519,6.1018,0;-2.87,5.339,0;.8675,1.5027,0;-.0146,8.8743,0;-4.4425,5.7185,0;-.8675,1.5027,0;-1.251,7.657,0;-3.3929,4.4848,0;1.4725,3.1448,0;1.5685,8.1285,0;-6.1643,5.4053,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-2.8584,8.8048,0;0,2.0104,0;-.2766,7.9039,0;-4.3694,4.7208,0;-5.8383,3.1465,0;1.1236,-1.3417,0;-1.8277,11.0808,0;2.5912,.7997,0;.7205,10.5845,0;-1.482,4.2732,0;1.8182,4.0831,0;2.4732,7.7024,0;-7.1482,5.2264,0;-2.5903,1.1954,0;-3.9785,2.8357,0;-2.6943,6.6673,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-2.2466,7.9663,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-2.1848,9.3844,0;-3.8204,1.8084,0;1.0376,.0273,0;-.9285,10.045,0;-3.7575,6.5413,0;-2.5254,5.7013,0;1.3597,1.4149,0;.2745,9.2822,0;-4.5839,6.1981,0;-1.0404,1.9719,0;-1.045,7.2014,0;-2.9417,4.2694,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3555,7.6762,0;1.7816,8.5809,0;-6.0748,4.9134,0;-6.2538,5.8973,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-2.6427,9.2559,0;-3.0741,8.3537,0;-5.671,3.6177,0;.9521,-1.8113,0;-2.2794,11.2952,0;2.9122,.4164,0;.6803,11.0829,0;-1.02,4.4644,0;1.4983,4.4674,0;2.5148,7.2042,0;-7.3166,4.7556,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;-3.3094,9.0205,0;

Duplicates ChEBI190275_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.sdf

Formula	C₂₃H₄₈N₄O₁₅
MW	620.65
InChIKey	VCHIDEKSPVNIGR-WZGOUNKZNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	13
HB_Acceptor	9
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.28
logP	-11.6953
PSA	348.01
MR	137.046
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.24579
PM7_Total_Energy_ev	-8609.51966
PM7_Electronic_Energy_ev	-98158.59564
PM7_Dipole_Debye	33.20755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.98
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	510.39
PM7_COSMO_Volue_cubic_ang	708.2
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	-8.386
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.281406630097782
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-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
InChI	1/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+4/fC23H48N4O15/h24-27H/q+4
InChI_3D	1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/1/N:1,21,22,23,2,3,15,16,17,4,5,6,11,12,8,9,14,7,13,10,18,19,20,24,25,26,27,37,38,39,31,34,35,32,33,36,28,29,30,40,42,41/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s6s7;s8;s9;;s13;s11;s12;s13;s4;s5;s14;s15;s16;s17;s2;s3;s4;s5;s15s18;s16s19;s17s20;s6;s8;s9;s11;s12;s14;s21;s22;s23;s7s18;s10s20;s13s19;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-1.9562,8.3734,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-1.6871,9.3365,0;-4.3131,1.8933,0;.8675,.4975,0;-.7199,9.5906,0;-3.519,6.1018,0;-2.87,5.339,0;.8675,1.5027,0;-.0146,8.8743,0;-4.4425,5.7185,0;-.8675,1.5027,0;-1.251,7.657,0;-3.3929,4.4848,0;1.4725,3.1448,0;1.5685,8.1285,0;-6.1643,5.4053,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-2.8584,8.8048,0;0,2.0104,0;-.2766,7.9039,0;-4.3694,4.7208,0;-5.8383,3.1465,0;1.1236,-1.3417,0;-1.8277,11.0808,0;2.5912,.7997,0;.7205,10.5845,0;-1.482,4.2732,0;1.8182,4.0831,0;2.4732,7.7024,0;-7.1482,5.2264,0;-2.5903,1.1954,0;-3.9785,2.8357,0;-2.6943,6.6673,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-2.2466,7.9663,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-2.1848,9.3844,0;-3.8204,1.8084,0;1.0376,.0273,0;-.9285,10.045,0;-3.7575,6.5413,0;-2.5254,5.7013,0;1.3597,1.4149,0;.2745,9.2822,0;-4.5839,6.1981,0;-1.0404,1.9719,0;-1.045,7.2014,0;-2.9417,4.2694,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3555,7.6762,0;1.7816,8.5809,0;-6.0748,4.9134,0;-6.2538,5.8973,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-2.6427,9.2559,0;-3.0741,8.3537,0;-5.671,3.6177,0;.9521,-1.8113,0;-2.2794,11.2952,0;2.9122,.4164,0;.6803,11.0829,0;-1.02,4.4644,0;1.4983,4.4674,0;2.5148,7.2042,0;-7.3166,4.7556,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;-3.3094,9.0205,0;
Duplicates	ChEBI190275_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190275_p7.sdf