CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104162_s0 (4303)

Formula C₂₁H₃₅NO₁₀

MW 461.51

InChIKey KLJGEMMLHUCMDW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 1.1042

PSA 134.31

MR 109.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.40173

PM7_Total_Energy_ev -6190.46235

PM7_Electronic_Energy_ev -60741.50277

PM7_Dipole_Debye 1.88223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 408.63

PM7_COSMO_Volue_cubic_ang 572.91

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 2.239717741935484

OPENEYE_Name ethyl 2-[[(5~{R},6~{R},7~{R},8~{R})-6-hydroxy-6-[(2~{R},3~{S})-3-isobutyloxiran-2-yl]-7-methoxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-8-yl]oxycarbonylamino]acetate

SMILES C(=O)(CNC(=O)OC1COC2(COC(O2)(C)C)C(C1OC)(C3C(O3)CC(C)C)O)OCC

Canonical_SMILES CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2([C@]([C@@H]1OC)(O)[C@@H]1O[C@H]1CC(C)C)COC(O2)(C)C

InChI 1/C21H35NO10/c1-7-27-15(23)9-22-18(24)31-14-10-28-20(11-29-19(4,5)32-20)21(25,16(14)26-6)17-13(30-17)8-12(2)3/h12-14,16-17,25H,7-11H2,1-6H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H35NO10/c1-7-27-15(23)9-22-18(24)31-14-10-28-20(11-29-19(4,5)32-20)21(25,16(14)26-6)17-13(30-17)8-12(2)3/h12-14,16-17,25H,7-11H2,1-6H3,(H,22,24)/t13-,14+,16+,17+,20+,21+/m0/s1

AuxInfo 1/1/N:14,15,16,12,13,17,20,19,18,3,4,21,8,6,1,7,5,2,11,10,9,22,23,24,29,32,30,25,26,27,31,28/E:(2,3)(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5;s5s7;s4s9;;s11;s11;;;;;s1;s8;s14;s15s16s19;s2s18;d1;d2;s3s10;s4s11;s5s8;s10s11;s9;s1s20;s2s6;s7s17;s3;s3;s4;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s29;/rC:-4.9238,-.7541,0;-2.2783,-.7886,0;.5073,-.869,0;2.6088,.8144,0;1.2146,2.5984,0;;.5073,.8746,0;.7163,3.4654,0;1.5163,.8746,0;2.0197,-.0049,0;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-6.9811,.9096,0;2.186,5.9957,0;3.5946,5.8691,0;-2.0756,1.8186,0;-3.9833,-1.0937,0;2.0595,4.5871,0;-6.0405,.5699,0;2.827,5.2281,0;-3.0427,-1.4334,0;-5.6882,-1.3988,0;-2.4544,.1957,0;1.5163,-.869,0;3.57,.5074,0;.2127,2.5993,0;2.617,-.8182,0;3.1623,1.469,0;-5.0999,.2303,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;1.6847,2.7686,0;-.3831,.3213,0;.5945,1.3669,0;.3341,3.7878,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-6.8112,1.3798,0;-7.1509,.4393,0;-7.4513,1.0794,0;1.8022,5.6752,0;2.5698,6.3162,0;1.8655,6.3795,0;3.2741,6.2529,0;3.9151,5.4854,0;3.9783,6.1896,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-4.1531,-1.564,0;-3.8134,-.6234,0;1.739,4.9709,0;2.38,4.2034,0;-6.2103,.0996,0;-5.8707,1.0402,0;3.1475,4.8444,0;-2.9546,-1.9255,0;3.2503,1.9612,0;

Duplicates CHEMBL104162_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.sdf

Formula	C₂₁H₃₅NO₁₀
MW	461.51
InChIKey	KLJGEMMLHUCMDW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	1.1042
PSA	134.31
MR	109.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.40173
PM7_Total_Energy_ev	-6190.46235
PM7_Electronic_Energy_ev	-60741.50277
PM7_Dipole_Debye	1.88223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	408.63
PM7_COSMO_Volue_cubic_ang	572.91
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	2.239717741935484
OPENEYE_Name	ethyl 2-[[(5~{R},6~{R},7~{R},8~{R})-6-hydroxy-6-[(2~{R},3~{S})-3-isobutyloxiran-2-yl]-7-methoxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-8-yl]oxycarbonylamino]acetate
SMILES	C(=O)(CNC(=O)OC1COC2(COC(O2)(C)C)C(C1OC)(C3C(O3)CC(C)C)O)OCC
Canonical_SMILES	CCOC(=O)CNC(=O)O[C@@H]1CO[C@]2([C@]([C@@H]1OC)(O)[C@@H]1O[C@H]1CC(C)C)COC(O2)(C)C
InChI	1/C21H35NO10/c1-7-27-15(23)9-22-18(24)31-14-10-28-20(11-29-19(4,5)32-20)21(25,16(14)26-6)17-13(30-17)8-12(2)3/h12-14,16-17,25H,7-11H2,1-6H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H35NO10/c1-7-27-15(23)9-22-18(24)31-14-10-28-20(11-29-19(4,5)32-20)21(25,16(14)26-6)17-13(30-17)8-12(2)3/h12-14,16-17,25H,7-11H2,1-6H3,(H,22,24)/t13-,14+,16+,17+,20+,21+/m0/s1
AuxInfo	1/1/N:14,15,16,12,13,17,20,19,18,3,4,21,8,6,1,7,5,2,11,10,9,22,23,24,29,32,30,25,26,27,31,28/E:(2,3)(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5;s5s7;s4s9;;s11;s11;;;;;s1;s8;s14;s15s16s19;s2s18;d1;d2;s3s10;s4s11;s5s8;s10s11;s9;s1s20;s2s6;s7s17;s3;s3;s4;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s29;/rC:-4.9238,-.7541,0;-2.2783,-.7886,0;.5073,-.869,0;2.6088,.8144,0;1.2146,2.5984,0;;.5073,.8746,0;.7163,3.4654,0;1.5163,.8746,0;2.0197,-.0049,0;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-6.9811,.9096,0;2.186,5.9957,0;3.5946,5.8691,0;-2.0756,1.8186,0;-3.9833,-1.0937,0;2.0595,4.5871,0;-6.0405,.5699,0;2.827,5.2281,0;-3.0427,-1.4334,0;-5.6882,-1.3988,0;-2.4544,.1957,0;1.5163,-.869,0;3.57,.5074,0;.2127,2.5993,0;2.617,-.8182,0;3.1623,1.469,0;-5.0999,.2303,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;1.6847,2.7686,0;-.3831,.3213,0;.5945,1.3669,0;.3341,3.7878,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-6.8112,1.3798,0;-7.1509,.4393,0;-7.4513,1.0794,0;1.8022,5.6752,0;2.5698,6.3162,0;1.8655,6.3795,0;3.2741,6.2529,0;3.9151,5.4854,0;3.9783,6.1896,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;-4.1531,-1.564,0;-3.8134,-.6234,0;1.739,4.9709,0;2.38,4.2034,0;-6.2103,.0996,0;-5.8707,1.0402,0;3.1475,4.8444,0;-2.9546,-1.9255,0;3.2503,1.9612,0;
Duplicates	CHEMBL104162_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104162_s0.sdf