CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190279_p7 (104375)

Formula C₂₃H₄₆N₄O₁₅

MW 618.63

InChIKey CRRIWJLXIQKIRW-LIXRXYLVNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 12

HB_Acceptor 9

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.01

logP -11.4887

PSA 344.85

MR 136.084

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.75564

PM7_Total_Energy_ev -8581.93518

PM7_Electronic_Energy_ev -96627.02276

PM7_Dipole_Debye 32.39691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.873

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 511.63

PM7_COSMO_Volue_cubic_ang 703.28

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev -8.289

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.8319489685124863

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

SMILES C(=O)C1C(C(C(C(O1)OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)[NH3+])[NH3+])[NH3+])O)O)[NH3+])O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[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/C23H42N4O15/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/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/fC23H46N4O15/h24-27H/q+4

InChI_3D 1S/C23H42N4O15/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/h3,5-23,28,30-36H,1-2,4,24-27H2/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:2,22,1,23,4,5,17,3,18,7,6,9,14,8,12,11,16,10,15,13,20,19,21,24,25,27,26,38,28,39,33,36,32,35,34,37,30,29,31,40,42,41/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6s8;s7;s9s10;s12;;s15;s14;s15;s6;s7;s16;s17;s18;s4;s5;s6;s7;d1;s3s19;s17s20;s18s21;s8;s9;s11;s12;s14;s16;s22;s23;s10s20;s13s21;s15s19;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;/rC:1.2132,2.441,0;-7.9742,4.8392,0;.8675,1.5027,0;-6.9794,4.7374,0;-8.5645,4.032,0;-.8675,.4975,0;-8.9252,-.2677,0;.8675,.4975,0;-6.5707,3.819,0;-8.1559,3.1136,0;;-9.5155,-1.0749,0;-7.1569,3.0024,0;-9.117,-1.9921,0;-4.3131,.8882,0;-4.3858,1.887,0;-8.118,-2.1032,0;-5.2402,.5134,0;-.8675,1.5027,0;-7.9261,-.3789,0;-5.3577,2.1289,0;-6.5529,-2.8861,0;-4.4151,-1.0299,0;-7.0509,5.7348,0;-10.0165,3.0551,0;-1.4629,-1.1481,0;-10.4948,.506,0;2.1987,2.6108,0;0,2.0104,0;-7.5175,-1.2972,0;-5.888,1.2757,0;2.5912,.7997,0;-5.1217,4.8001,0;1.1236,-1.3417,0;-10.9732,-2.0432,0;-9.0073,-3.7386,0;-4.1444,3.6203,0;-5.6585,-3.3335,0;-3.9437,-1.9118,0;-8.041,1.3674,0;-6.2573,2.5657,0;-2.5903,1.1954,0;.8933,2.8253,0;-8.4234,5.0589,0;-7.8368,5.3199,0;1.3597,1.4149,0;-6.4944,4.8587,0;-8.9111,4.3924,0;-1.36,.5838,0;-8.7849,.2122,0;1.0376,.0273,0;-6.2221,3.4606,0;-8.6413,2.9937,0;-.321,-.3833,0;-9.861,-.7134,0;-7.2957,2.5221,0;-9.6031,-2.1091,0;-4.1748,.4077,0;-3.8861,1.8706,0;-8.2597,-2.5827,0;-5.6535,.232,0;-1.0404,1.9719,0;-7.4407,-.2589,0;-5.1873,2.5989,0;-6.3292,-2.4389,0;-6.7765,-3.3333,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-6.5522,5.7705,0;-7.5496,5.699,0;-9.7374,2.6402,0;-10.2956,3.4699,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-10.7159,.0575,0;-10.2738,.9545,0;2.9122,.4164,0;-4.6719,4.5818,0;.9521,-1.8113,0;-11.4211,-1.8208,0;-9.4238,-4.0153,0;-3.681,3.8082,0;-5.2412,-3.058,0;-4.2077,-2.3365,0;-7.0867,6.2335,0;-10.4313,2.7759,0;-1.933,-.978,0;-10.9433,.727,0;

Duplicates ChEBI190279_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.sdf

Formula	C₂₃H₄₆N₄O₁₅
MW	618.63
InChIKey	CRRIWJLXIQKIRW-LIXRXYLVNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	12
HB_Acceptor	9
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.01
logP	-11.4887
PSA	344.85
MR	136.084
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.75564
PM7_Total_Energy_ev	-8581.93518
PM7_Electronic_Energy_ev	-96627.02276
PM7_Dipole_Debye	32.39691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.873
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	511.63
PM7_COSMO_Volue_cubic_ang	703.28
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	-8.289
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.8319489685124863
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~{S})-3-azaniumyl-6-formyl-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)C1C(C(C(C(O1)OC2C(C(OC2CO)OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)[NH3+])[NH3+])[NH3+])O)O)[NH3+])O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C=O)[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/C23H42N4O15/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/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/fC23H46N4O15/h24-27H/q+4
InChI_3D	1S/C23H42N4O15/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/h3,5-23,28,30-36H,1-2,4,24-27H2/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:2,22,1,23,4,5,17,3,18,7,6,9,14,8,12,11,16,10,15,13,20,19,21,24,25,27,26,38,28,39,33,36,32,35,34,37,30,29,31,40,42,41/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;s3;s4;s5;s6s8;s7;s9s10;s12;;s15;s14;s15;s6;s7;s16;s17;s18;s4;s5;s6;s7;d1;s3s19;s17s20;s18s21;s8;s9;s11;s12;s14;s16;s22;s23;s10s20;s13s21;s15s19;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s24;s25;s26;s27;/rC:1.2132,2.441,0;-7.9742,4.8392,0;.8675,1.5027,0;-6.9794,4.7374,0;-8.5645,4.032,0;-.8675,.4975,0;-8.9252,-.2677,0;.8675,.4975,0;-6.5707,3.819,0;-8.1559,3.1136,0;;-9.5155,-1.0749,0;-7.1569,3.0024,0;-9.117,-1.9921,0;-4.3131,.8882,0;-4.3858,1.887,0;-8.118,-2.1032,0;-5.2402,.5134,0;-.8675,1.5027,0;-7.9261,-.3789,0;-5.3577,2.1289,0;-6.5529,-2.8861,0;-4.4151,-1.0299,0;-7.0509,5.7348,0;-10.0165,3.0551,0;-1.4629,-1.1481,0;-10.4948,.506,0;2.1987,2.6108,0;0,2.0104,0;-7.5175,-1.2972,0;-5.888,1.2757,0;2.5912,.7997,0;-5.1217,4.8001,0;1.1236,-1.3417,0;-10.9732,-2.0432,0;-9.0073,-3.7386,0;-4.1444,3.6203,0;-5.6585,-3.3335,0;-3.9437,-1.9118,0;-8.041,1.3674,0;-6.2573,2.5657,0;-2.5903,1.1954,0;.8933,2.8253,0;-8.4234,5.0589,0;-7.8368,5.3199,0;1.3597,1.4149,0;-6.4944,4.8587,0;-8.9111,4.3924,0;-1.36,.5838,0;-8.7849,.2122,0;1.0376,.0273,0;-6.2221,3.4606,0;-8.6413,2.9937,0;-.321,-.3833,0;-9.861,-.7134,0;-7.2957,2.5221,0;-9.6031,-2.1091,0;-4.1748,.4077,0;-3.8861,1.8706,0;-8.2597,-2.5827,0;-5.6535,.232,0;-1.0404,1.9719,0;-7.4407,-.2589,0;-5.1873,2.5989,0;-6.3292,-2.4389,0;-6.7765,-3.3333,0;-4.8561,-1.2657,0;-3.9742,-.7942,0;-6.5522,5.7705,0;-7.5496,5.699,0;-9.7374,2.6402,0;-10.2956,3.4699,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-10.7159,.0575,0;-10.2738,.9545,0;2.9122,.4164,0;-4.6719,4.5818,0;.9521,-1.8113,0;-11.4211,-1.8208,0;-9.4238,-4.0153,0;-3.681,3.8082,0;-5.2412,-3.058,0;-4.2077,-2.3365,0;-7.0867,6.2335,0;-10.4313,2.7759,0;-1.933,-.978,0;-10.9433,.727,0;
Duplicates	ChEBI190279_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190279_p7.sdf