CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104342_s0 (4503)

Formula C₁₈H₂₅Cl₂NO₁₀

MW 486.3

InChIKey NTYJAOVPUGQSTO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 1.0716

PSA 131.15

MR 103.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.40041

PM7_Total_Energy_ev -6219.71351

PM7_Electronic_Energy_ev -56989.31621

PM7_Dipole_Debye 4.33422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.991

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 407.02

PM7_COSMO_Volue_cubic_ang 526.17

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 9.991

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.670887299068291

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

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

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

InChI 1/C18H25Cl2NO10/c1-15(2)27-9-17(31-15)18(16(3)8-28-16,30-12(23)6-20)13(25-4)10(7-26-17)29-14(24)21-11(22)5-19/h10,13H,5-9H2,1-4H3,(H,21,22,24)/f/h21H

InChI_3D 1S/C18H25Cl2NO10/c1-15(2)27-9-17(31-15)18(16(3)8-28-16,30-12(23)6-20)13(25-4)10(7-26-17)29-14(24)21-11(22)5-19/h10,13H,5-9H2,1-4H3,(H,21,22,24)/t10-,13-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:14,15,13,16,17,18,4,5,6,7,1,2,8,3,12,10,11,9,30,31,19,20,21,22,29,24,25,23,28,27,26/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s5s9;s6s9;;s10;s12;s12;;s1;s2;s1s3;d1;d2;d3;s5s10;s4s11;s6s12;s11s12;s2s9;s3s7;s8s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-3.9832,-1.0937,0;.2753,2.9416,0;-2.2783,-.7886,0;.5073,-.869,0;4.1622,1.4673,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;3.1623,1.469,0;2.0197,-.0049,0;3.575,-.5016,0;2.862,3.1931,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-4.7477,-1.7384,0;.1029,3.9266,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-.4915,2.2998,0;-2.4544,.1957,0;3.6607,.5999,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;1.2146,2.5984,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;-.0695,4.9116,0;.5949,-1.3613,0;.038,-1.0415,0;4.2498,1.9595,0;4.6319,1.2958,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;2.3695,3.1073,0;3.3546,3.2789,0;2.7763,3.6857,0;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;-4.4253,-2.1206,0;-5.07,-1.3562,0;.5954,4.0128,0;-.3896,3.8404,0;-2.9546,-1.9255,0;

Duplicates CHEMBL104342_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.sdf

Formula	C₁₈H₂₅Cl₂NO₁₀
MW	486.3
InChIKey	NTYJAOVPUGQSTO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	1.0716
PSA	131.15
MR	103.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.40041
PM7_Total_Energy_ev	-6219.71351
PM7_Electronic_Energy_ev	-56989.31621
PM7_Dipole_Debye	4.33422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.991
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	407.02
PM7_COSMO_Volue_cubic_ang	526.17
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	9.991
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.670887299068291
OPENEYE_Name	[(5~{R},6~{R},7~{R},8~{R})-8-[(2-chloroacetyl)carbamoyloxy]-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-6-yl] 2-chloroacetate
SMILES	C(=O)(CCl)NC(=O)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)OC(=O)CCl
Canonical_SMILES	ClCC(=O)NC(=O)O[C@@H]1CO[C@]2([C@]([C@@H]1OC)(OC(=O)CCl)[C@]1(C)CO1)COC(O2)(C)C
InChI	1/C18H25Cl2NO10/c1-15(2)27-9-17(31-15)18(16(3)8-28-16,30-12(23)6-20)13(25-4)10(7-26-17)29-14(24)21-11(22)5-19/h10,13H,5-9H2,1-4H3,(H,21,22,24)/f/h21H
InChI_3D	1S/C18H25Cl2NO10/c1-15(2)27-9-17(31-15)18(16(3)8-28-16,30-12(23)6-20)13(25-4)10(7-26-17)29-14(24)21-11(22)5-19/h10,13H,5-9H2,1-4H3,(H,21,22,24)/t10-,13-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:14,15,13,16,17,18,4,5,6,7,1,2,8,3,12,10,11,9,30,31,19,20,21,22,29,24,25,23,28,27,26/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s5s9;s6s9;;s10;s12;s12;;s1;s2;s1s3;d1;d2;d3;s5s10;s4s11;s6s12;s11s12;s2s9;s3s7;s8s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-3.9832,-1.0937,0;.2753,2.9416,0;-2.2783,-.7886,0;.5073,-.869,0;4.1622,1.4673,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;3.1623,1.469,0;2.0197,-.0049,0;3.575,-.5016,0;2.862,3.1931,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;-4.7477,-1.7384,0;.1029,3.9266,0;-3.0427,-1.4334,0;-4.1594,-.1094,0;-.4915,2.2998,0;-2.4544,.1957,0;3.6607,.5999,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;1.2146,2.5984,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;-.0695,4.9116,0;.5949,-1.3613,0;.038,-1.0415,0;4.2498,1.9595,0;4.6319,1.2958,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;2.3695,3.1073,0;3.3546,3.2789,0;2.7763,3.6857,0;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;-4.4253,-2.1206,0;-5.07,-1.3562,0;.5954,4.0128,0;-.3896,3.8404,0;-2.9546,-1.9255,0;
Duplicates	CHEMBL104342_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104342_s0.sdf