CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190269_s0_p0 (104360)

Formula C₂₅H₄₈N₆O₁₄

MW 656.69

InChIKey GDIGCFFRSPUIEB-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 20

HB_Donor 13

HB_Acceptor 8

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -8.37

logP -4.8255

PSA 356.19

MR 145.014

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.83394

PM7_Total_Energy_ev -8969.70989

PM7_Electronic_Energy_ev -104176.75903

PM7_Dipole_Debye 7.25505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 542.02

PM7_COSMO_Volue_cubic_ang 761.29

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 9.834

PM7_Global_Hardness_ev 4.917

PM7_Global_Softness_ev 0.2033760423022168

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.22925

PM7_Electrophilicity_ev 1.999222696766321

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

SMILES C(=O)(C)NC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@@H]([C@@H]([C@@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@@H](N)C[C@@H]([C@H]1O[C@H]1O[C@@H](CN)[C@@H]([C@@H]([C@@H]1N)O)O)NC(=O)C

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)/f/h31H

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)/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:93cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.8715,-1.3238,0;-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;-4.2249,-2.0867,0;1.2132,2.441,0;-5.1579,11.1608,0;-.3577,5.7709,0;-7.778,1.5605,0;-1.2077,-.4429,0;-.5667,8.7182,0;1.5589,3.3794,0;-6.1287,11.4006,0;-4.5341,-.3824,0;-5.8554,-1.5023,0;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;.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;-3.8435,-1.7634,0;-4.6064,-2.41,0;-3.9017,-2.4681,0;1.6824,2.2682,0;.744,2.6139,0;-5.2778,10.6754,0;-5.038,11.6462,0;-.0747,5.3588,0;-.6407,6.1831,0;-8.1024,1.9409,0;-7.9453,1.0893,0;-1.6999,-.5306,0;-.8856,-.8253,0;-.2223,9.0806,0;-.4251,8.2387,0;2.0517,3.4643,0;1.239,3.7637,0;-6.4753,11.0402,0;-6.2676,11.8809,0;-4.0421,-.2932,0;-6.1576,4.1884,0;.9521,-1.8113,0;-.1746,11.1917,0;2.9122,.4164,0;-2.6055,12.8934,0;-5.2473,5.9655,0;.9179,6.1216,0;

Duplicates ChEBI190269_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.sdf

Formula	C₂₅H₄₈N₆O₁₄
MW	656.69
InChIKey	GDIGCFFRSPUIEB-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	20
HB_Donor	13
HB_Acceptor	8
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-8.37
logP	-4.8255
PSA	356.19
MR	145.014
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.83394
PM7_Total_Energy_ev	-8969.70989
PM7_Electronic_Energy_ev	-104176.75903
PM7_Dipole_Debye	7.25505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	542.02
PM7_COSMO_Volue_cubic_ang	761.29
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	9.834
PM7_Global_Hardness_ev	4.917
PM7_Global_Softness_ev	0.2033760423022168
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.22925
PM7_Electrophilicity_ev	1.999222696766321
OPENEYE_Name	~{N}-[(1~{S},2~{R},3~{R},4~{S},5~{S})-5-amino-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]acetamide
SMILES	C(=O)(C)NC1CC(C(C(C1OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@@H]([C@@H]([C@@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@@H](N)C[C@@H]([C@H]1O[C@H]1O[C@@H](CN)[C@@H]([C@@H]([C@@H]1N)O)O)NC(=O)C
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)/f/h31H
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)/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:93cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.8715,-1.3238,0;-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;-4.2249,-2.0867,0;1.2132,2.441,0;-5.1579,11.1608,0;-.3577,5.7709,0;-7.778,1.5605,0;-1.2077,-.4429,0;-.5667,8.7182,0;1.5589,3.3794,0;-6.1287,11.4006,0;-4.5341,-.3824,0;-5.8554,-1.5023,0;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;.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;-3.8435,-1.7634,0;-4.6064,-2.41,0;-3.9017,-2.4681,0;1.6824,2.2682,0;.744,2.6139,0;-5.2778,10.6754,0;-5.038,11.6462,0;-.0747,5.3588,0;-.6407,6.1831,0;-8.1024,1.9409,0;-7.9453,1.0893,0;-1.6999,-.5306,0;-.8856,-.8253,0;-.2223,9.0806,0;-.4251,8.2387,0;2.0517,3.4643,0;1.239,3.7637,0;-6.4753,11.0402,0;-6.2676,11.8809,0;-4.0421,-.2932,0;-6.1576,4.1884,0;.9521,-1.8113,0;-.1746,11.1917,0;2.9122,.4164,0;-2.6055,12.8934,0;-5.2473,5.9655,0;.9179,6.1216,0;
Duplicates	ChEBI190269_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190269_s0_p0.sdf