CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187137_s0_p0 (101581)

Formula C₂₅H₃₂N₂O₁₀

MW 520.54

InChIKey CHNNYXWDVZXHPK-DEWOEURANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 71

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 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.07

logP 0.8885

PSA 187.04

MR 130.228

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.279

PM7_Total_Energy_ev -6827.32673

PM7_Electronic_Energy_ev -67014.06138

PM7_Dipole_Debye 4.85031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 449.41

PM7_COSMO_Volue_cubic_ang 626.47

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.481490086741016

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]amino]ethyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1CC(C)NCC(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](CN[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/h27,33H

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)/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:20,21,1,2,3,4,5,6,22,7,23,13,25,8,9,11,10,24,12,17,16,18,15,14,19,27,26,28,35,33,32,34,31,29,37,36,30/E:(3,4)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;s35;/rC:9.1406,4.9574,0;10.2506,3.624,0;3.8369,2.0128,0;9.9132,5.6005,0;11.0232,4.2671,0;2.8463,1.8421,0;3.5424,3.7226,0;9.3133,3.9724,0;4.1799,2.9521,0;2.5517,3.5519,0;10.8584,5.2586,0;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;7.0076,2.0531,0;12.5653,5.5527,0;8.5447,3.3326,0;6.1509,3.2917,0;5.1654,3.1219,0;7.7761,2.6929,0;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;5.3352,2.1364,0;1.2132,2.441,0;11.627,5.8984,0;8.6712,5.1296,0;10.3348,3.1311,0;4.1574,1.6289,0;9.8269,6.093,0;11.4919,4.0928,0;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;7.3274,1.6688,0;6.6877,2.4374,0;6.6233,1.7332,0;12.3924,5.0835,0;12.7382,6.0218,0;13.0345,5.3798,0;8.8646,2.9484,0;8.2248,3.7169,0;6.2358,2.7989,0;6.066,3.7844,0;5.0805,3.6146,0;8.096,2.3086,0;1.4213,4.2389,0;7.3092,3.9306,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;4.9509,1.8165,0;

Duplicates ChEBI187137_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.sdf

Formula	C₂₅H₃₂N₂O₁₀
MW	520.54
InChIKey	CHNNYXWDVZXHPK-DEWOEURANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	71
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	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.07
logP	0.8885
PSA	187.04
MR	130.228
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.279
PM7_Total_Energy_ev	-6827.32673
PM7_Electronic_Energy_ev	-67014.06138
PM7_Dipole_Debye	4.85031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	449.41
PM7_COSMO_Volue_cubic_ang	626.47
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.481490086741016
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]amino]ethyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CC(C)NCC(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](CN[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/h27,33H
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)/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:20,21,1,2,3,4,5,6,22,7,23,13,25,8,9,11,10,24,12,17,16,18,15,14,19,27,26,28,35,33,32,34,31,29,37,36,30/E:(3,4)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;s35;/rC:9.1406,4.9574,0;10.2506,3.624,0;3.8369,2.0128,0;9.9132,5.6005,0;11.0232,4.2671,0;2.8463,1.8421,0;3.5424,3.7226,0;9.3133,3.9724,0;4.1799,2.9521,0;2.5517,3.5519,0;10.8584,5.2586,0;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;7.0076,2.0531,0;12.5653,5.5527,0;8.5447,3.3326,0;6.1509,3.2917,0;5.1654,3.1219,0;7.7761,2.6929,0;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;5.3352,2.1364,0;1.2132,2.441,0;11.627,5.8984,0;8.6712,5.1296,0;10.3348,3.1311,0;4.1574,1.6289,0;9.8269,6.093,0;11.4919,4.0928,0;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;7.3274,1.6688,0;6.6877,2.4374,0;6.6233,1.7332,0;12.3924,5.0835,0;12.7382,6.0218,0;13.0345,5.3798,0;8.8646,2.9484,0;8.2248,3.7169,0;6.2358,2.7989,0;6.066,3.7844,0;5.0805,3.6146,0;8.096,2.3086,0;1.4213,4.2389,0;7.3092,3.9306,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;4.9509,1.8165,0;
Duplicates	ChEBI187137_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187137_s0_p0.sdf