CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190688 (104606)

Formula C₂₅H₄₂N₂O₁₉

MW 674.61

InChIKey NUGYJSJLZYHQFV-NYPIAOHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.57

logP -7.2978

PSA 343.95

MR 140.803

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -825.27325

PM7_Total_Energy_ev -9621.24932

PM7_Electronic_Energy_ev -105344.63382

PM7_Dipole_Debye 8.39298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev 0.475

PM7_COSMO_Area_square_ang 572.54

PM7_COSMO_Volue_cubic_ang 737.51

PM7_Electron_Affinity_ev -0.475

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 2.1633058421706317

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3,4-dihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)O)CO)O)NC(=O)C)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@@H]3O)CO)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O

InChI 1/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-20(13)15(34)10(33)4-28)42-6-12-16(35)18(37)14(27-8(2)31)23(44-12)45-21-17(36)11(5-29)43-22(39)19(21)38/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/f/h26-27,40H

InChI_3D 1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-20(13)15(34)10(33)4-28)42-6-12-16(35)18(37)14(27-8(2)31)23(44-12)45-21-17(36)11(5-29)43-22(39)19(21)38/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25+/m0/s1

AuxInfo 1/1/N:19,20,4,23,21,22,2,3,7,25,15,14,5,6,24,10,11,8,12,13,9,17,16,1,18,26,27,42,41,29,30,35,44,43,37,38,36,39,40,28,34,46,32,31,45,33/E:(40,41)/F:19,20,4,23,21,22,2,3,7,25,15,14,5,6,24,10,11,8,12,13,9,17,16,1,18,26,27,42,41,29,30,35,44,43,37,38,36,39,40,34,28,46,32,31,45,33/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s8;s9;s9;s5;s10;s11;s6;s12;s1s4;s2;s3;s15;s14;;s13;s23s24;s2s5;s3s6;d1;d2;d3;s14s16;s15s17;s13s18;s1;s7;s8;s10;s11;s12;s17;s21;s23;s24;s25;s9s16;s18s22;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.5903,1.1954,0;2.4945,-.0965,0;-3.85,8.4371,0;-.8675,.4975,0;.8675,.4975,0;-3.8989,6.0267,0;;-3.0314,6.5242,0;-7.3446,5.636,0;-2.1639,6.0267,0;-8.2077,6.1411,0;-7.3446,4.636,0;.8675,1.5027,0;-2.1639,5.0215,0;-9.0797,5.641,0;-3.8989,5.0215,0;-8.2166,4.136,0;-.8675,1.5027,0;3.4795,.0762,0;-4.1902,9.3774,0;-10.8051,5.349,0;-1.5589,3.3794,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-4.4943,7.6723,0;-3.2346,1.9602,0;2.1516,-1.0358,0;-2.8655,8.2615,0;-3.0314,4.5138,0;-9.0886,4.6359,0;0,2.0104,0;-2.9305,.2551,0;1.1236,-1.3417,0;-1.9078,7.8658,0;-1.179,5.854,0;-7.0763,7.4762,0;-6.7493,2.9904,0;-8.8586,3.3693,0;-11.7911,5.1821,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-5.6217,5.3288,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-4.3914,5.9403,0;-.321,-.3833,0;-3.3525,6.9075,0;-7.1717,6.1052,0;-1.9938,6.4969,0;-8.5276,6.5254,0;-6.8521,4.7223,0;1.3597,1.4149,0;-1.6717,5.1093,0;-9.2484,6.1117,0;-4.0718,4.5523,0;-7.8956,3.7526,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.6604,9.2073,0;-3.72,9.5475,0;-4.3603,9.8476,0;-10.8886,5.842,0;-10.7217,4.856,0;-1.0898,3.5522,0;-2.0281,3.2065,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-4.9865,7.7601,0;-3.4227,.1673,0;.9521,-1.8113,0;-1.4154,7.7795,0;-.8579,6.2373,0;-7.245,7.9468,0;-6.2571,2.9026,0;-9.3511,3.4556,0;-12.1099,5.5673,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI190688;ChEBI190927

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.sdf

Formula	C₂₅H₄₂N₂O₁₉
MW	674.61
InChIKey	NUGYJSJLZYHQFV-NYPIAOHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.57
logP	-7.2978
PSA	343.95
MR	140.803
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-825.27325
PM7_Total_Energy_ev	-9621.24932
PM7_Electronic_Energy_ev	-105344.63382
PM7_Dipole_Debye	8.39298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	0.475
PM7_COSMO_Area_square_ang	572.54
PM7_COSMO_Volue_cubic_ang	737.51
PM7_Electron_Affinity_ev	-0.475
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	2.1633058421706317
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3,4-dihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)O)CO)O)NC(=O)C)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@@H]3O)CO)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-20(13)15(34)10(33)4-28)42-6-12-16(35)18(37)14(27-8(2)31)23(44-12)45-21-17(36)11(5-29)43-22(39)19(21)38/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/f/h26-27,40H
InChI_3D	1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-20(13)15(34)10(33)4-28)42-6-12-16(35)18(37)14(27-8(2)31)23(44-12)45-21-17(36)11(5-29)43-22(39)19(21)38/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25+/m0/s1
AuxInfo	1/1/N:19,20,4,23,21,22,2,3,7,25,15,14,5,6,24,10,11,8,12,13,9,17,16,1,18,26,27,42,41,29,30,35,44,43,37,38,36,39,40,28,34,46,32,31,45,33/E:(40,41)/F:19,20,4,23,21,22,2,3,7,25,15,14,5,6,24,10,11,8,12,13,9,17,16,1,18,26,27,42,41,29,30,35,44,43,37,38,36,39,40,34,28,46,32,31,45,33/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s8;s9;s9;s5;s10;s11;s6;s12;s1s4;s2;s3;s15;s14;;s13;s23s24;s2s5;s3s6;d1;d2;d3;s14s16;s15s17;s13s18;s1;s7;s8;s10;s11;s12;s17;s21;s23;s24;s25;s9s16;s18s22;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.5903,1.1954,0;2.4945,-.0965,0;-3.85,8.4371,0;-.8675,.4975,0;.8675,.4975,0;-3.8989,6.0267,0;;-3.0314,6.5242,0;-7.3446,5.636,0;-2.1639,6.0267,0;-8.2077,6.1411,0;-7.3446,4.636,0;.8675,1.5027,0;-2.1639,5.0215,0;-9.0797,5.641,0;-3.8989,5.0215,0;-8.2166,4.136,0;-.8675,1.5027,0;3.4795,.0762,0;-4.1902,9.3774,0;-10.8051,5.349,0;-1.5589,3.3794,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-4.4943,7.6723,0;-3.2346,1.9602,0;2.1516,-1.0358,0;-2.8655,8.2615,0;-3.0314,4.5138,0;-9.0886,4.6359,0;0,2.0104,0;-2.9305,.2551,0;1.1236,-1.3417,0;-1.9078,7.8658,0;-1.179,5.854,0;-7.0763,7.4762,0;-6.7493,2.9904,0;-8.8586,3.3693,0;-11.7911,5.1821,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-5.6217,5.3288,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-4.3914,5.9403,0;-.321,-.3833,0;-3.3525,6.9075,0;-7.1717,6.1052,0;-1.9938,6.4969,0;-8.5276,6.5254,0;-6.8521,4.7223,0;1.3597,1.4149,0;-1.6717,5.1093,0;-9.2484,6.1117,0;-4.0718,4.5523,0;-7.8956,3.7526,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-4.6604,9.2073,0;-3.72,9.5475,0;-4.3603,9.8476,0;-10.8886,5.842,0;-10.7217,4.856,0;-1.0898,3.5522,0;-2.0281,3.2065,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-4.9865,7.7601,0;-3.4227,.1673,0;.9521,-1.8113,0;-1.4154,7.7795,0;-.8579,6.2373,0;-7.245,7.9468,0;-6.2571,2.9026,0;-9.3511,3.4556,0;-12.1099,5.5673,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI190688;ChEBI190927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190688.sdf