CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189751_s0 (103897)

Formula C₁₈H₂₄N₂O₁₀

MW 428.4

InChIKey RODXXFMSBBSTDC-IDJAQPNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.4

logP -1.282

PSA 183.88

MR 97.0756

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.03315

PM7_Total_Energy_ev -5859.90906

PM7_Electronic_Energy_ev -49514.82795

PM7_Dipole_Debye 1.78818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 392.81

PM7_COSMO_Volue_cubic_ang 490.36

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.921491638337537

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]carbamoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)CNC(=O)C(COC)NC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES COC[C@H](C(=O)NCc1ccccc1)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/f/h19-20,25H

InChI_3D 1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11+,12+,13+,14+,17+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,16,17,6,18,12,11,13,10,8,7,14,9,19,20,27,26,28,22,21,25,23,30,24,29/E:(3,4)(5,6)(25,26)/F:15,1,2,3,4,5,16,17,6,18,12,11,13,10,8,7,14,9,19,20,27,26,28,22,25,21,23,30,24,29/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;;s6;;s8s17;s8s16;s9s18;d7;d8;d9;s10s14;s7;s11;s12;s13;s9s14;s15s17;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;s27;s28;/rC:5.6129,-3.2714,0;4.6735,-2.9284,0;6.3834,-2.6338,0;4.5029,-1.9378,0;6.2127,-1.6432,0;5.2716,-1.2901,0;-1.2132,2.441,0;3.9937,1.0265,0;2.1987,2.6108,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3146,4.9685,0;5.1018,-.3047,0;3.6542,2.9975,0;3.8239,2.012,0;4.9321,.6808,0;2.8385,1.8422,0;-.5734,3.2096,0;3.2252,.3868,0;2.5444,3.5492,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.4844,3.983,0;5.6978,-3.7641,0;4.2897,-3.2488,0;6.8523,-2.8073,0;4.0332,-1.7663,0;6.5979,-1.3244,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.8219,4.8836,0;3.8074,5.0534,0;3.2297,5.4612,0;4.6091,-.3895,0;5.5946,-.2198,0;3.1614,2.9126,0;4.1469,3.0824,0;4.3167,2.0969,0;5.3163,1.0007,0;2.6656,1.3731,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI189751_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.sdf

Formula	C₁₈H₂₄N₂O₁₀
MW	428.4
InChIKey	RODXXFMSBBSTDC-IDJAQPNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.4
logP	-1.282
PSA	183.88
MR	97.0756
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.03315
PM7_Total_Energy_ev	-5859.90906
PM7_Electronic_Energy_ev	-49514.82795
PM7_Dipole_Debye	1.78818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	392.81
PM7_COSMO_Volue_cubic_ang	490.36
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.921491638337537
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[[(1~{R})-2-(benzylamino)-1-(methoxymethyl)-2-oxo-ethyl]carbamoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)CNC(=O)C(COC)NC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	COC[C@H](C(=O)NCc1ccccc1)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/f/h19-20,25H
InChI_3D	1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11+,12+,13+,14+,17+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,16,17,6,18,12,11,13,10,8,7,14,9,19,20,27,26,28,22,21,25,23,30,24,29/E:(3,4)(5,6)(25,26)/F:15,1,2,3,4,5,16,17,6,18,12,11,13,10,8,7,14,9,19,20,27,26,28,22,25,21,23,30,24,29/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;;s6;;s8s17;s8s16;s9s18;d7;d8;d9;s10s14;s7;s11;s12;s13;s9s14;s15s17;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;s27;s28;/rC:5.6129,-3.2714,0;4.6735,-2.9284,0;6.3834,-2.6338,0;4.5029,-1.9378,0;6.2127,-1.6432,0;5.2716,-1.2901,0;-1.2132,2.441,0;3.9937,1.0265,0;2.1987,2.6108,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.3146,4.9685,0;5.1018,-.3047,0;3.6542,2.9975,0;3.8239,2.012,0;4.9321,.6808,0;2.8385,1.8422,0;-.5734,3.2096,0;3.2252,.3868,0;2.5444,3.5492,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.4844,3.983,0;5.6978,-3.7641,0;4.2897,-3.2488,0;6.8523,-2.8073,0;4.0332,-1.7663,0;6.5979,-1.3244,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.8219,4.8836,0;3.8074,5.0534,0;3.2297,5.4612,0;4.6091,-.3895,0;5.5946,-.2198,0;3.1614,2.9126,0;4.1469,3.0824,0;4.3167,2.0969,0;5.3163,1.0007,0;2.6656,1.3731,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI189751_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189751_s0.sdf