CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105900_s0 (6159)

Formula C₁₇H₂₆ClNO₉

MW 423.85

InChIKey YLHQPTLNXFJWQI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 0.936

PSA 114.08

MR 93.6247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.003

PM7_Total_Energy_ev -5548.07919

PM7_Electronic_Energy_ev -48578.71422

PM7_Dipole_Debye 2.8676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 379.44

PM7_COSMO_Volue_cubic_ang 474.79

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.931385586720719

OPENEYE_Name [(5~{R},6~{S},7~{R},8~{R})-6,7-dimethoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate

SMILES C(=O)(CCl)NC(=O)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)OC

Canonical_SMILES CO[C@@H]1[C@@H](CO[C@]2([C@@]1(OC)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC(=O)CCl

InChI 1/C17H26ClNO9/c1-14(2)25-9-16(28-14)17(23-5,15(3)8-26-15)12(22-4)10(7-24-16)27-13(21)19-11(20)6-18/h10,12H,6-9H2,1-5H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H26ClNO9/c1-14(2)25-9-16(28-14)17(23-5,15(3)8-26-15)12(22-4)10(7-24-16)27-13(21)19-11(20)6-18/h10,12H,6-9H2,1-5H3,(H,19,20,21)/t10-,12-,15+,16-,17+/m1/s1

AuxInfo 1/1/N:13,14,12,15,16,17,3,4,5,6,1,7,2,11,9,10,8,28,18,19,20,26,27,22,23,21,25,24/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s4s8;s5s8;;s9;s11;s11;;;s1;s1s2;d1;d2;s4s9;s3s10;s5s11;s10s11;s2s6;s7s15;s8s16;s17;s3;s3;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-3.9832,-1.0937,0;-2.2783,-.7886,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;4.1028,1.8087,0;-4.7477,-1.7384,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;3.1623,1.469,0;-5.5121,-2.3832,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;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;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.933,2.279,0;4.2726,1.3384,0;4.5731,1.9785,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;-2.9546,-1.9255,0;

Duplicates CHEMBL105900_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.sdf

Formula	C₁₇H₂₆ClNO₉
MW	423.85
InChIKey	YLHQPTLNXFJWQI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	0.936
PSA	114.08
MR	93.6247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.003
PM7_Total_Energy_ev	-5548.07919
PM7_Electronic_Energy_ev	-48578.71422
PM7_Dipole_Debye	2.8676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	379.44
PM7_COSMO_Volue_cubic_ang	474.79
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.931385586720719
OPENEYE_Name	[(5~{R},6~{S},7~{R},8~{R})-6,7-dimethoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate
SMILES	C(=O)(CCl)NC(=O)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)OC
Canonical_SMILES	CO[C@@H]1[C@@H](CO[C@]2([C@@]1(OC)[C@]1(C)CO1)COC(O2)(C)C)OC(=O)NC(=O)CCl
InChI	1/C17H26ClNO9/c1-14(2)25-9-16(28-14)17(23-5,15(3)8-26-15)12(22-4)10(7-24-16)27-13(21)19-11(20)6-18/h10,12H,6-9H2,1-5H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H26ClNO9/c1-14(2)25-9-16(28-14)17(23-5,15(3)8-26-15)12(22-4)10(7-24-16)27-13(21)19-11(20)6-18/h10,12H,6-9H2,1-5H3,(H,19,20,21)/t10-,12-,15+,16-,17+/m1/s1
AuxInfo	1/1/N:13,14,12,15,16,17,3,4,5,6,1,7,2,11,9,10,8,28,18,19,20,26,27,22,23,21,25,24/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s4s8;s5s8;;s9;s11;s11;;;s1;s1s2;d1;d2;s4s9;s3s10;s5s11;s10s11;s2s6;s7s15;s8s16;s17;s3;s3;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-3.9832,-1.0937,0;-2.2783,-.7886,0;.5073,-.869,0;1.3887,3.5831,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;1.2146,2.5984,0;2.0197,-.0049,0;3.575,-.5016,0;-.5354,2.5999,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;4.1028,1.8087,0;-4.7477,-1.7384,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;3.1623,1.469,0;-5.5121,-2.3832,0;.5949,-1.3613,0;.038,-1.0415,0;.9189,3.7542,0;1.6386,4.0162,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-.5359,2.0999,0;-.535,3.0999,0;-1.0354,2.6004,0;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;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.933,2.279,0;4.2726,1.3384,0;4.5731,1.9785,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;-2.9546,-1.9255,0;
Duplicates	CHEMBL105900_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105900_s0.sdf