CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190269_s0_p7 (104361)

Formula C₂₅H₅₃N₆O₁₄

MW 661.73

InChIKey GDIGCFFRSPUIEB-SRRNMAJHNA-S

Entry_Date 2023-11-01

Net_Charge 5

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 20

HB_Donor 13

HB_Acceptor 8

OpenEye_HB_Donors 23

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -9.05

logP -11.911

PSA 364.29

MR 151.303

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 516.60792

PM7_Total_Energy_ev -8988.67563

PM7_Electronic_Energy_ev -103274.52168

PM7_Dipole_Debye 7.07132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.854

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 578.41

PM7_COSMO_Volue_cubic_ang 774.07

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev -10.116

PM7_Energy_Gap_ev 10.116

PM7_Global_Hardness_ev 5.058

PM7_Global_Softness_ev 0.19770660340055357

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.2645

PM7_Electrophilicity_ev 1.943491103202847

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

SMILES C(=O)(C)NC1CC(C(C(C1OC2C(C(C(C(O2)C[NH3+])O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H]([C@@H]([C@@H]1[NH3+])O)O)O)O[C@H]1[C@H](O[C@H]2O[C@@H](C[NH3+])[C@@H]([C@@H]([C@@H]2[NH3+])O)O)[C@@H](NC(=O)C)C[C@@H]([C@@H]1O)[NH3+]

InChI 1/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+5/fC25H53N6O14/h26-31H/q+5

InChI_3D 1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+5/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-/m0/s1

AuxInfo 1/1/N:22,2,23,24,25,1,3,4,16,17,18,5,6,7,12,13,9,10,15,8,14,11,19,20,21,29,30,26,27,28,31,42,32,36,39,40,37,38,41,33,34,35,43,45,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+NOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s6;s7s8;s9;s10;;s14;s12;s13;s14;s5;s6;s15;s1;s16;s17;s18;s3;s5;s6;s23;s24;s1s4;d1;s16s19;s17s20;s18s21;s7;s9;s10;s12;s13;s15;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;s29;s30;s30;s31;s36;s37;s38;s39;s40;s41;s42;s26;s27;s28;s29;s30;/rC:-3.3948,-1.0604,0;-4.5715,1.1412,0;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;-3.7128,2.6489,0;-2.8364,1.1515,0;;-.2188,8.1632,0;-2.8364,2.1567,0;.8675,.4975,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.0343,5.0341,0;.8675,1.5027,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-2.1672,4.0414,0;-4.3787,-1.2389,0;1.2132,2.441,0;-2.779,9.099,0;.868,5.3275,0;-6.3013,1.8238,0;-1.4629,-1.1481,0;.3549,7.0119,0;1.5589,3.3794,0;-3.7498,9.3388,0;-3.0574,-.1191,0;-2.7482,-1.8233,0;0,2.0104,0;-2.2168,7.9409,0;-1.2605,3.6087,0;-4.8482,3.9806,0;1.1236,-1.3417,0;.9904,9.4282,0;2.5912,.7997,0;-1.3001,10.6501,0;-3.7836,5.0824,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-4.7402,.6705,0;-5.0645,1.2247,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;-3.3952,3.0351,0;-2.6636,.6824,0;-.321,-.3833,0;.1977,7.8865,0;-2.3437,2.0718,0;1.0376,.0273,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.0732,5.5326,0;1.3597,1.4149,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.6532,4.1589,0;-4.468,-.747,0;-4.2895,-1.7309,0;-4.8707,-1.3282,0;1.6824,2.2682,0;.744,2.6139,0;-2.6591,9.5844,0;-2.8989,8.6136,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6299,9.8243,0;-3.8697,8.8534,0;-2.5654,-.0298,0;-4.6809,4.4518,0;.9521,-1.8113,0;1.4762,9.3098,0;2.9122,.4164,0;-.9547,11.0115,0;-4.0216,5.5221,0;2.1436,5.6782,0;-6.793,1.7332,0;-1.933,-.978,0;.2378,6.5258,0;1.7318,3.8486,0;-4.2352,9.4588,0;

Duplicates ChEBI190269_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.sdf

Formula	C₂₅H₅₃N₆O₁₄
MW	661.73
InChIKey	GDIGCFFRSPUIEB-SRRNMAJHNA-S
Entry_Date	2023-11-01
Net_Charge	5
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	20
HB_Donor	13
HB_Acceptor	8
OpenEye_HB_Donors	23
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-9.05
logP	-11.911
PSA	364.29
MR	151.303
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	516.60792
PM7_Total_Energy_ev	-8988.67563
PM7_Electronic_Energy_ev	-103274.52168
PM7_Dipole_Debye	7.07132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.854
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	578.41
PM7_COSMO_Volue_cubic_ang	774.07
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	-10.116
PM7_Energy_Gap_ev	10.116
PM7_Global_Hardness_ev	5.058
PM7_Global_Softness_ev	0.19770660340055357
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.2645
PM7_Electrophilicity_ev	1.943491103202847
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{S},6~{S})-3-acetamido-5-azaniumyl-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-5-azaniumyl-3,4-dihydroxy-tetrahydropyran-2-yl]methylammonium
SMILES	C(=O)(C)NC1CC(C(C(C1OC2C(C(C(C(O2)C[NH3+])O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H]([C@@H]([C@@H]1[NH3+])O)O)O)O[C@H]1[C@H](O[C@H]2O[C@@H](C[NH3+])[C@@H]([C@@H]([C@@H]2[NH3+])O)O)[C@@H](NC(=O)C)C[C@@H]([C@@H]1O)[NH3+]
InChI	1/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+5/fC25H53N6O14/h26-31H/q+5
InChI_3D	1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+5/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-/m0/s1
AuxInfo	1/1/N:22,2,23,24,25,1,3,4,16,17,18,5,6,7,12,13,9,10,15,8,14,11,19,20,21,29,30,26,27,28,31,42,32,36,39,40,37,38,41,33,34,35,43,45,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+NOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s6;s7s8;s9;s10;;s14;s12;s13;s14;s5;s6;s15;s1;s16;s17;s18;s3;s5;s6;s23;s24;s1s4;d1;s16s19;s17s20;s18s21;s7;s9;s10;s12;s13;s15;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;s29;s30;s30;s31;s36;s37;s38;s39;s40;s41;s42;s26;s27;s28;s29;s30;/rC:-3.3948,-1.0604,0;-4.5715,1.1412,0;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;-3.7128,2.6489,0;-2.8364,1.1515,0;;-.2188,8.1632,0;-2.8364,2.1567,0;.8675,.4975,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.0343,5.0341,0;.8675,1.5027,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-2.1672,4.0414,0;-4.3787,-1.2389,0;1.2132,2.441,0;-2.779,9.099,0;.868,5.3275,0;-6.3013,1.8238,0;-1.4629,-1.1481,0;.3549,7.0119,0;1.5589,3.3794,0;-3.7498,9.3388,0;-3.0574,-.1191,0;-2.7482,-1.8233,0;0,2.0104,0;-2.2168,7.9409,0;-1.2605,3.6087,0;-4.8482,3.9806,0;1.1236,-1.3417,0;.9904,9.4282,0;2.5912,.7997,0;-1.3001,10.6501,0;-3.7836,5.0824,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-4.7402,.6705,0;-5.0645,1.2247,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;-3.3952,3.0351,0;-2.6636,.6824,0;-.321,-.3833,0;.1977,7.8865,0;-2.3437,2.0718,0;1.0376,.0273,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.0732,5.5326,0;1.3597,1.4149,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.6532,4.1589,0;-4.468,-.747,0;-4.2895,-1.7309,0;-4.8707,-1.3282,0;1.6824,2.2682,0;.744,2.6139,0;-2.6591,9.5844,0;-2.8989,8.6136,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6299,9.8243,0;-3.8697,8.8534,0;-2.5654,-.0298,0;-4.6809,4.4518,0;.9521,-1.8113,0;1.4762,9.3098,0;2.9122,.4164,0;-.9547,11.0115,0;-4.0216,5.5221,0;2.1436,5.6782,0;-6.793,1.7332,0;-1.933,-.978,0;.2378,6.5258,0;1.7318,3.8486,0;-4.2352,9.4588,0;
Duplicates	ChEBI190269_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p7.sdf