CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187137_s0_p7 (101582)

Formula C₂₅H₃₂N₂O₁₀

MW 520.54

InChIKey CHNNYXWDVZXHPK-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.22

logP -0.5286

PSA 191.62

MR 131.486

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.80077

PM7_Total_Energy_ev -6826.2566

PM7_Electronic_Energy_ev -68218.67172

PM7_Dipole_Debye 23.8894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 436.88

PM7_COSMO_Volue_cubic_ang 610.3

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 3.235879994332672

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[2-formamido-4-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonio]ethyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)NC=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)O)OC

Canonical_SMILES O=CNc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H](C[NH2+][C@@H](Cc1ccc(cc1)OC)C)O

InChI 1/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/f/h26-27H

InChI_3D 1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/p+1/t13-,18+,20+,21+,22-,23+,25-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,22,7,23,13,25,8,9,11,10,24,12,17,16,18,15,14,19,27,26,28,35,33,32,34,29,31,37,36,30/E:(3,4)(6,7)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s14;s15;s16;s17;s18;;;s8;;s9s23;s20s22;s10s13;s23s25;d13;d14;s15s19;s14;s16;s17;s18;s24;s12s19;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s32;s33;s34;s35;s27;/rC:8.5527,6.2397,0;6.8429,5.9452,0;3.8369,2.0128,0;8.3821,7.2303,0;6.6723,6.9358,0;2.8463,1.8421,0;3.5424,3.7226,0;7.7823,5.6022,0;4.1799,2.9521,0;2.5517,3.5519,0;7.441,7.5834,0;2.1987,2.6108,0;2.2627,5.2597,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.2916,2.6457,0;8.0398,9.2086,0;7.9521,4.6167,0;6.1509,3.2917,0;5.1654,3.1219,0;8.1218,3.6312,0;1.9143,4.3224,0;7.1364,3.4614,0;3.2487,5.4265,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.9956,4.1074,0;1.2132,2.441,0;7.2712,8.5689,0;9.0217,6.0662,0;6.4591,5.6247,0;4.1574,1.6289,0;8.7673,7.5491,0;6.2026,7.1073,0;2.6748,1.3724,0;3.7159,4.1915,0;1.944,5.6449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.7844,2.7306,0;7.7989,2.5608,0;8.3765,2.153,0;8.3597,8.8244,0;7.7199,9.5929,0;8.4241,9.5285,0;8.4448,4.7016,0;7.4593,4.5318,0;6.066,3.7844,0;6.2358,2.7989,0;5.2503,2.6292,0;8.6146,3.7161,0;1.4213,4.2389,0;7.0515,3.9542,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.3799,4.4273,0;7.2212,2.9687,0;

Duplicates ChEBI187137_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.sdf

Formula	C₂₅H₃₂N₂O₁₀
MW	520.54
InChIKey	CHNNYXWDVZXHPK-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.22
logP	-0.5286
PSA	191.62
MR	131.486
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.80077
PM7_Total_Energy_ev	-6826.2566
PM7_Electronic_Energy_ev	-68218.67172
PM7_Dipole_Debye	23.8894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	436.88
PM7_COSMO_Volue_cubic_ang	610.3
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	3.235879994332672
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[2-formamido-4-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonio]ethyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1CC(C)[NH2+]CC(c2ccc(c(c2)NC=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)O)OC
Canonical_SMILES	O=CNc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H](C[NH2+][C@@H](Cc1ccc(cc1)OC)C)O
InChI	1/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/f/h26-27H
InChI_3D	1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/p+1/t13-,18+,20+,21+,22-,23+,25-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,22,7,23,13,25,8,9,11,10,24,12,17,16,18,15,14,19,27,26,28,35,33,32,34,29,31,37,36,30/E:(3,4)(6,7)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s14;s15;s16;s17;s18;;;s8;;s9s23;s20s22;s10s13;s23s25;d13;d14;s15s19;s14;s16;s17;s18;s24;s12s19;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s32;s33;s34;s35;s27;/rC:8.5527,6.2397,0;6.8429,5.9452,0;3.8369,2.0128,0;8.3821,7.2303,0;6.6723,6.9358,0;2.8463,1.8421,0;3.5424,3.7226,0;7.7823,5.6022,0;4.1799,2.9521,0;2.5517,3.5519,0;7.441,7.5834,0;2.1987,2.6108,0;2.2627,5.2597,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.2916,2.6457,0;8.0398,9.2086,0;7.9521,4.6167,0;6.1509,3.2917,0;5.1654,3.1219,0;8.1218,3.6312,0;1.9143,4.3224,0;7.1364,3.4614,0;3.2487,5.4265,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;4.9956,4.1074,0;1.2132,2.441,0;7.2712,8.5689,0;9.0217,6.0662,0;6.4591,5.6247,0;4.1574,1.6289,0;8.7673,7.5491,0;6.2026,7.1073,0;2.6748,1.3724,0;3.7159,4.1915,0;1.944,5.6449,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.7844,2.7306,0;7.7989,2.5608,0;8.3765,2.153,0;8.3597,8.8244,0;7.7199,9.5929,0;8.4241,9.5285,0;8.4448,4.7016,0;7.4593,4.5318,0;6.066,3.7844,0;6.2358,2.7989,0;5.2503,2.6292,0;8.6146,3.7161,0;1.4213,4.2389,0;7.0515,3.9542,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.3799,4.4273,0;7.2212,2.9687,0;
Duplicates	ChEBI187137_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p7.sdf