CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186175_s0_p7 (100725)

Formula C₂₂H₂₉NO₈

MW 435.47

InChIKey PCALHJGQCKATMK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP -0.5322

PSA 142.29

MR 112.69

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.37667

PM7_Total_Energy_ev -5641.30861

PM7_Electronic_Energy_ev -49998.12006

PM7_Dipole_Debye 11.29747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 422.56

PM7_COSMO_Volue_cubic_ang 508.74

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.1169123036649213

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1-[(isopropylammonio)methyl]-2-(1-naphthyloxy)ethoxy]tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)cccc2OCC(C[NH2+]C(C)C)OC3C(C(C(C(O3)C(=O)[O-])O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](O[C@H](COc2cccc3c2cccc3)C[NH2+]C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/f/h23H

InChI_3D 1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/p+1/t14-,17-,18-,19+,20-,22+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,24,26,30,31,25/E:(1,2)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;;;;;s17s18;s19s20;s19s21;d11;s12s16;s11;s13;s14;s15;s10s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;s23;/rC:7.028,2.2886,0;6.2533,1.6472,0;4.8103,4.9637,0;6.8579,3.2745,0;5.3087,1.9919,0;5.7518,4.6124,0;4.0365,4.3214,0;5.9202,3.6266,0;5.1463,2.9843,0;4.2042,3.3277,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.6018,3.4782,0;-.9104,5.3549,0;.6206,3.7251,0;2.4973,3.0337,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.4356,2.688,0;1.2132,2.441,0;7.4969,2.1151,0;6.3383,1.1545,0;4.7268,5.4567,0;7.2432,3.5933,0;4.9235,1.673,0;6.1369,4.9312,0;3.5677,4.4953,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.1326,3.3053,0;-2.071,3.651,0;-1.7747,3.009,0;-.4412,5.182,0;-1.3795,5.5277,0;-.7375,5.824,0;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.7253,4.5894,0;1.7318,3.8485,0;-.1449,4.54,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-.4906,3.6016,0;

Duplicates ChEBI186175_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.sdf

Formula	C₂₂H₂₉NO₈
MW	435.47
InChIKey	PCALHJGQCKATMK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	-0.5322
PSA	142.29
MR	112.69
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.37667
PM7_Total_Energy_ev	-5641.30861
PM7_Electronic_Energy_ev	-49998.12006
PM7_Dipole_Debye	11.29747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	422.56
PM7_COSMO_Volue_cubic_ang	508.74
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.1169123036649213
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-1-[(isopropylammonio)methyl]-2-(1-naphthyloxy)ethoxy]tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)cccc2OCC(C[NH2+]C(C)C)OC3C(C(C(C(O3)C(=O)[O-])O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](O[C@H](COc2cccc3c2cccc3)C[NH2+]C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/f/h23H
InChI_3D	1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/p+1/t14-,17-,18-,19+,20-,22+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,19,20,21,8,22,9,10,14,13,15,12,11,16,23,28,27,29,24,26,30,31,25/E:(1,2)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;;;;;s17s18;s19s20;s19s21;d11;s12s16;s11;s13;s14;s15;s10s20;s16s22;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;s23;/rC:7.028,2.2886,0;6.2533,1.6472,0;4.8103,4.9637,0;6.8579,3.2745,0;5.3087,1.9919,0;5.7518,4.6124,0;4.0365,4.3214,0;5.9202,3.6266,0;5.1463,2.9843,0;4.2042,3.3277,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.6018,3.4782,0;-.9104,5.3549,0;.6206,3.7251,0;2.4973,3.0337,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.4356,2.688,0;1.2132,2.441,0;7.4969,2.1151,0;6.3383,1.1545,0;4.7268,5.4567,0;7.2432,3.5933,0;4.9235,1.673,0;6.1369,4.9312,0;3.5677,4.4953,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.1326,3.3053,0;-2.071,3.651,0;-1.7747,3.009,0;-.4412,5.182,0;-1.3795,5.5277,0;-.7375,5.824,0;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.7253,4.5894,0;1.7318,3.8485,0;-.1449,4.54,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-.4906,3.6016,0;
Duplicates	ChEBI186175_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186175_s0_p7.sdf