CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105653_s0 (5861)

Formula C₁₆H₂₆ClNO₈

MW 395.84

InChIKey JVWDCTDPBUVBHW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.7553

PSA 108.01

MR 88.6945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.37859

PM7_Total_Energy_ev -5130.43764

PM7_Electronic_Energy_ev -43764.81648

PM7_Dipole_Debye 4.49973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 0.51

PM7_COSMO_Area_square_ang 364.68

PM7_COSMO_Volue_cubic_ang 451.6

PM7_Electron_Affinity_ev -0.51

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 10.405

PM7_Global_Hardness_ev 5.2025

PM7_Global_Softness_ev 0.19221528111484862

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.300625

PM7_Electrophilicity_ev 2.1162475973089863

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

SMILES C(=O)(NCCCl)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O

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

InChI 1/C16H26ClNO8/c1-13(2)23-9-15(26-13)16(20,14(3)8-24-14)11(21-4)10(7-22-15)25-12(19)18-6-5-17/h10-11,20H,5-9H2,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H26ClNO8/c1-13(2)23-9-15(26-13)16(20,14(3)8-24-14)11(21-4)10(7-22-15)25-12(19)18-6-5-17/h10-11,20H,5-9H2,1-4H3,(H,18,19)/t10-,11-,14+,15-,16+/m1/s1

AuxInfo 1/1/N:12,13,11,14,16,15,2,3,4,5,6,1,10,8,9,7,26,17,18,23,25,20,21,19,24,22/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s3s7;s4s7;;s8;s10;s10;;;s15;s1s15;d1;s3s8;s2s9;s4s10;s9s10;s7;s1s5;s6s14;s16;s2;s2;s3;s3;s4;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s23;/rC:-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;-3.9833,-1.0937,0;-4.9238,-.7541,0;-3.0427,-1.4334,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-5.8644,-.4144,0;.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;-3.8134,-.6234,0;-4.1531,-1.564,0;-4.754,-.2838,0;-5.0936,-1.2244,0;-2.9546,-1.9255,0;3.2503,1.9612,0;

Duplicates CHEMBL105653_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.sdf

Formula	C₁₆H₂₆ClNO₈
MW	395.84
InChIKey	JVWDCTDPBUVBHW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.7553
PSA	108.01
MR	88.6945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.37859
PM7_Total_Energy_ev	-5130.43764
PM7_Electronic_Energy_ev	-43764.81648
PM7_Dipole_Debye	4.49973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	0.51
PM7_COSMO_Area_square_ang	364.68
PM7_COSMO_Volue_cubic_ang	451.6
PM7_Electron_Affinity_ev	-0.51
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	10.405
PM7_Global_Hardness_ev	5.2025
PM7_Global_Softness_ev	0.19221528111484862
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.300625
PM7_Electrophilicity_ev	2.1162475973089863
OPENEYE_Name	[(5~{R},6~{S},7~{R},8~{R})-6-hydroxy-7-methoxy-2,2-dimethyl-6-[(2~{S})-2-methyloxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroethyl)carbamate
SMILES	C(=O)(NCCCl)OC1COC2(COC(O2)(C)C)C(C1OC)(C3(CO3)C)O
Canonical_SMILES	ClCCNC(=O)O[C@@H]1CO[C@]2([C@@]([C@@H]1OC)(O)[C@]1(C)CO1)COC(O2)(C)C
InChI	1/C16H26ClNO8/c1-13(2)23-9-15(26-13)16(20,14(3)8-24-14)11(21-4)10(7-22-15)25-12(19)18-6-5-17/h10-11,20H,5-9H2,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H26ClNO8/c1-13(2)23-9-15(26-13)16(20,14(3)8-24-14)11(21-4)10(7-22-15)25-12(19)18-6-5-17/h10-11,20H,5-9H2,1-4H3,(H,18,19)/t10-,11-,14+,15-,16+/m1/s1
AuxInfo	1/1/N:12,13,11,14,16,15,2,3,4,5,6,1,10,8,9,7,26,17,18,23,25,20,21,19,24,22/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s3s7;s4s7;;s8;s10;s10;;;s15;s1s15;d1;s3s8;s2s9;s4s10;s9s10;s7;s1s5;s6s14;s16;s2;s2;s3;s3;s4;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s23;/rC:-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;-3.9833,-1.0937,0;-4.9238,-.7541,0;-3.0427,-1.4334,0;-2.4544,.1957,0;2.1566,2.9395,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;3.1623,1.469,0;-1.3377,-1.1283,0;-1.1364,1.4753,0;-5.8644,-.4144,0;.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;-3.8134,-.6234,0;-4.1531,-1.564,0;-4.754,-.2838,0;-5.0936,-1.2244,0;-2.9546,-1.9255,0;3.2503,1.9612,0;
Duplicates	CHEMBL105653_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105653_s0.sdf