CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190268_p7 (104359)

Formula C₂₅H₄₉N₄O₁₆

MW 661.68

InChIKey BTGHERUFBGVQJR-UHMWKIBTNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 20

HB_Donor 13

HB_Acceptor 10

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -8.15

logP -10.4102

PSA 349.47

MR 145.696

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.48516

PM7_Total_Energy_ev -9176.33562

PM7_Electronic_Energy_ev -106897.95841

PM7_Dipole_Debye 42.66083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.406

PM7_LUMO_Energy_ev -8.746

PM7_COSMO_Area_square_ang 541.91

PM7_COSMO_Volue_cubic_ang 741.66

PM7_Electron_Affinity_ev 8.746

PM7_Ionization_Energy_ev 15.406

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -12.076

PM7_Electronigativity_ev 12.076

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 21.896362762762763

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

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)[NH3+])[NH3+])[NH3+])O)O)CO)O)O

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]1NC(=O)C)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/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+3/fC25H49N4O16/h26-29H/q+3

InChI_3D 1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1

AuxInfo 1/1/N:22,2,23,24,25,1,3,4,16,17,18,5,6,7,12,13,9,10,15,8,14,11,19,20,21,26,27,28,29,40,41,42,30,34,37,38,35,36,39,31,32,33,43,45,44/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s6;s7s8;s9;s10;;s14;s12;s13;s14;s5;s6;s15;s1;s16;s17;s18;s3;s4;s5;s1s6;d1;s16s19;s17s20;s18s21;s7;s9;s10;s12;s13;s15;s23;s24;s25;s8s19;s11s21;s14s20;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;s27;s28;/rC:.1221,9.4431,0;-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-2.2681,9.1279,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-1.8696,10.0451,0;-4.3131,1.8933,0;.8675,.4975,0;-2.46,10.8522,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-3.459,10.7411,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.2671,9.0167,0;-3.3929,4.4848,0;1.0943,9.2089,0;1.4725,3.1448,0;-5.1579,11.1608,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-.5667,8.7182,0;-.1612,10.4021,0;0,2.0104,0;-3.8676,9.8228,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;-.6604,11.3101,0;2.5912,.7997,0;-2.9509,12.532,0;-5.0093,5.5257,0;1.8182,4.0831,0;-6.1287,11.4006,0;.4666,6.337,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-2.7712,7.3385,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-2.2994,8.6289,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-1.4531,9.7684,0;-3.8204,1.8084,0;1.0376,.0273,0;-2.0115,11.0733,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-3.4262,11.24,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.7143,8.793,0;-3.8789,4.6022,0;1.2114,9.695,0;.9773,8.7228,0;1.5804,9.0919,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.2778,10.6754,0;-5.038,11.6462,0;-.0747,5.3588,0;-.6407,6.1831,0;-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;-.4251,8.2387,0;-6.1576,4.1884,0;.9521,-1.8113,0;-.8007,11.7901,0;2.9122,.4164,0;-2.6055,12.8934,0;-5.2473,5.9655,0;1.4983,4.4674,0;-6.4753,11.0402,0;.9179,6.1216,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;

Duplicates ChEBI190268_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.sdf

Formula	C₂₅H₄₉N₄O₁₆
MW	661.68
InChIKey	BTGHERUFBGVQJR-UHMWKIBTNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	20
HB_Donor	13
HB_Acceptor	10
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-8.15
logP	-10.4102
PSA	349.47
MR	145.696
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.48516
PM7_Total_Energy_ev	-9176.33562
PM7_Electronic_Energy_ev	-106897.95841
PM7_Dipole_Debye	42.66083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.406
PM7_LUMO_Energy_ev	-8.746
PM7_COSMO_Area_square_ang	541.91
PM7_COSMO_Volue_cubic_ang	741.66
PM7_Electron_Affinity_ev	8.746
PM7_Ionization_Energy_ev	15.406
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-12.076
PM7_Electronigativity_ev	12.076
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	21.896362762762763
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-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-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)[NH3+])[NH3+])[NH3+])O)O)CO)O)O
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]1NC(=O)C)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/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+3/fC25H49N4O16/h26-29H/q+3
InChI_3D	1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
AuxInfo	1/1/N:22,2,23,24,25,1,3,4,16,17,18,5,6,7,12,13,9,10,15,8,14,11,19,20,21,26,27,28,29,40,41,42,30,34,37,38,35,36,39,31,32,33,43,45,44/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s6;s7s8;s9;s10;;s14;s12;s13;s14;s5;s6;s15;s1;s16;s17;s18;s3;s4;s5;s1s6;d1;s16s19;s17s20;s18s21;s7;s9;s10;s12;s13;s15;s23;s24;s25;s8s19;s11s21;s14s20;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;s27;s28;/rC:.1221,9.4431,0;-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-2.2681,9.1279,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-1.8696,10.0451,0;-4.3131,1.8933,0;.8675,.4975,0;-2.46,10.8522,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-3.459,10.7411,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.2671,9.0167,0;-3.3929,4.4848,0;1.0943,9.2089,0;1.4725,3.1448,0;-5.1579,11.1608,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-.5667,8.7182,0;-.1612,10.4021,0;0,2.0104,0;-3.8676,9.8228,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;-.6604,11.3101,0;2.5912,.7997,0;-2.9509,12.532,0;-5.0093,5.5257,0;1.8182,4.0831,0;-6.1287,11.4006,0;.4666,6.337,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-2.7712,7.3385,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-2.2994,8.6289,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-1.4531,9.7684,0;-3.8204,1.8084,0;1.0376,.0273,0;-2.0115,11.0733,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-3.4262,11.24,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.7143,8.793,0;-3.8789,4.6022,0;1.2114,9.695,0;.9773,8.7228,0;1.5804,9.0919,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.2778,10.6754,0;-5.038,11.6462,0;-.0747,5.3588,0;-.6407,6.1831,0;-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;-.4251,8.2387,0;-6.1576,4.1884,0;.9521,-1.8113,0;-.8007,11.7901,0;2.9122,.4164,0;-2.6055,12.8934,0;-5.2473,5.9655,0;1.4983,4.4674,0;-6.4753,11.0402,0;.9179,6.1216,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;
Duplicates	ChEBI190268_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190268_p7.sdf