CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184003 (98739)

Formula C₂₅H₄₂N₂O₁₉

MW 674.61

InChIKey RGZDLTASXRMKKF-YDYXYUEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.02

logP -7.4552

PSA 351.79

MR 142.032

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -818.22244

PM7_Total_Energy_ev -9620.98753

PM7_Electronic_Energy_ev -106262.11044

PM7_Dipole_Debye 12.0898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 557.43

PM7_COSMO_Volue_cubic_ang 750.75

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.7261418525703203

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

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O

InChI 1/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/f/h26-27,41H

InChI_3D 1S/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23-,25-/m0/s1

AuxInfo 1/1/N:16,15,5,1,18,19,17,4,3,20,7,22,23,12,6,24,21,9,10,25,11,8,13,2,14,27,26,28,39,40,38,31,30,35,42,43,44,41,36,37,29,34,32,46,33,45/E:(41,42)/F:16,15,5,1,18,19,17,4,3,20,7,22,23,12,6,24,21,9,10,25,11,8,13,2,14,27,26,28,39,40,38,31,30,35,42,43,44,41,36,37,34,29,32,46,33,45/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s6;s9;s10;s2s5;s3;s4;s12;;;s1;s11;s18s21;s19;s20;s23s24;s3s6;s4s20;d1;d2;d3;d4;s12s13;s11s14;s2;s7;s9;s10;s17;s18;s19;s21;s22;s23;s24;s8s14;s13s25;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.2655,-4.0564,0;-1.2132,2.441,0;2.4945,-.0965,0;-.2239,-2.8058,0;-.8675,.4975,0;.8675,.4975,0;;-2.8364,1.1515,0;-3.8209,1.3271,0;-2.4907,.2131,0;.8675,1.5027,0;-4.4663,.5564,0;-3.1361,-.5575,0;-.8675,1.5027,0;3.4795,.0762,0;.7175,-3.1432,0;-5.3338,.0589,0;2.1639,5.0215,0;-5.6936,-1.7655,0;-1.9281,-3.115,0;1.4725,3.1448,0;1.8182,4.0831,0;-4.7522,-2.1029,0;-2.8695,-2.7776,0;-3.8109,-2.4403,0;1.8525,.6702,0;-.9867,-3.4524,0;-1.6189,-4.8193,0;-.5734,3.2096,0;2.1516,-1.0358,0;-.4024,-1.8219,0;-4.1271,-.3898,0;0,2.0104,0;-2.1987,2.6108,0;.642,-.7667,0;-3.478,2.2664,0;-1.3632,-1.1252,0;-6.2013,-.4385,0;2.5096,5.9598,0;-6.635,-1.4281,0;2.4108,2.7991,0;.8799,4.4288,0;-5.0896,-3.0442,0;-3.2069,-3.719,0;-1.852,1.3271,0;-3.4735,-1.4989,0;-2.7575,-4.1456,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.8364,1.6515,0;-4.254,1.577,0;-2.0585,.4644,0;1.3597,1.4149,0;-4.7873,.9397,0;-2.7023,-.8062,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;.8862,-2.6725,0;.5488,-3.6139,0;1.1882,-3.3119,0;-5.5825,.4927,0;-5.0851,-.3748,0;2.6331,4.8486,0;1.6948,5.1943,0;-5.8623,-2.2362,0;-5.5249,-1.2948,0;-1.7594,-2.6443,0;1.0033,3.3177,0;2.2874,3.9103,0;-4.5835,-1.6322,0;-2.7008,-2.307,0;-3.9795,-2.9109,0;2.0239,1.1399,0;-.8975,-3.9444,0;-2.3716,3.08,0;.4706,-1.2363,0;-3.7991,2.6498,0;-1.5333,-1.5954,0;-6.6336,-.1873,0;3.0024,6.0447,0;-7.0164,-1.7514,0;2.7951,3.119,0;.795,4.9216,0;-5.5816,-3.1335,0;-3.6988,-3.8083,0;

Duplicates ChEBI184003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.sdf

Formula	C₂₅H₄₂N₂O₁₉
MW	674.61
InChIKey	RGZDLTASXRMKKF-YDYXYUEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.02
logP	-7.4552
PSA	351.79
MR	142.032
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-818.22244
PM7_Total_Energy_ev	-9620.98753
PM7_Electronic_Energy_ev	-106262.11044
PM7_Dipole_Debye	12.0898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	557.43
PM7_COSMO_Volue_cubic_ang	750.75
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.7261418525703203
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O
InChI	1/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/f/h26-27,41H
InChI_3D	1S/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23-,25-/m0/s1
AuxInfo	1/1/N:16,15,5,1,18,19,17,4,3,20,7,22,23,12,6,24,21,9,10,25,11,8,13,2,14,27,26,28,39,40,38,31,30,35,42,43,44,41,36,37,29,34,32,46,33,45/E:(41,42)/F:16,15,5,1,18,19,17,4,3,20,7,22,23,12,6,24,21,9,10,25,11,8,13,2,14,27,26,28,39,40,38,31,30,35,42,43,44,41,36,37,34,29,32,46,33,45/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s6;s9;s10;s2s5;s3;s4;s12;;;s1;s11;s18s21;s19;s20;s23s24;s3s6;s4s20;d1;d2;d3;d4;s12s13;s11s14;s2;s7;s9;s10;s17;s18;s19;s21;s22;s23;s24;s8s14;s13s25;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.2655,-4.0564,0;-1.2132,2.441,0;2.4945,-.0965,0;-.2239,-2.8058,0;-.8675,.4975,0;.8675,.4975,0;;-2.8364,1.1515,0;-3.8209,1.3271,0;-2.4907,.2131,0;.8675,1.5027,0;-4.4663,.5564,0;-3.1361,-.5575,0;-.8675,1.5027,0;3.4795,.0762,0;.7175,-3.1432,0;-5.3338,.0589,0;2.1639,5.0215,0;-5.6936,-1.7655,0;-1.9281,-3.115,0;1.4725,3.1448,0;1.8182,4.0831,0;-4.7522,-2.1029,0;-2.8695,-2.7776,0;-3.8109,-2.4403,0;1.8525,.6702,0;-.9867,-3.4524,0;-1.6189,-4.8193,0;-.5734,3.2096,0;2.1516,-1.0358,0;-.4024,-1.8219,0;-4.1271,-.3898,0;0,2.0104,0;-2.1987,2.6108,0;.642,-.7667,0;-3.478,2.2664,0;-1.3632,-1.1252,0;-6.2013,-.4385,0;2.5096,5.9598,0;-6.635,-1.4281,0;2.4108,2.7991,0;.8799,4.4288,0;-5.0896,-3.0442,0;-3.2069,-3.719,0;-1.852,1.3271,0;-3.4735,-1.4989,0;-2.7575,-4.1456,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.8364,1.6515,0;-4.254,1.577,0;-2.0585,.4644,0;1.3597,1.4149,0;-4.7873,.9397,0;-2.7023,-.8062,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;.8862,-2.6725,0;.5488,-3.6139,0;1.1882,-3.3119,0;-5.5825,.4927,0;-5.0851,-.3748,0;2.6331,4.8486,0;1.6948,5.1943,0;-5.8623,-2.2362,0;-5.5249,-1.2948,0;-1.7594,-2.6443,0;1.0033,3.3177,0;2.2874,3.9103,0;-4.5835,-1.6322,0;-2.7008,-2.307,0;-3.9795,-2.9109,0;2.0239,1.1399,0;-.8975,-3.9444,0;-2.3716,3.08,0;.4706,-1.2363,0;-3.7991,2.6498,0;-1.5333,-1.5954,0;-6.6336,-.1873,0;3.0024,6.0447,0;-7.0164,-1.7514,0;2.7951,3.119,0;.795,4.9216,0;-5.5816,-3.1335,0;-3.6988,-3.8083,0;
Duplicates	ChEBI184003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184003.sdf