CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188267_s0 (2530234)

Formula C₁₉H₃₁NO₆S₂

MW 433.58

InChIKey RCFGPZUQMRQWSU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.3909

PSA 133.69

MR 110.218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.45612

PM7_Total_Energy_ev -5065.30939

PM7_Electronic_Energy_ev -46122.59062

PM7_Dipole_Debye 4.09175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.05

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 395.55

PM7_COSMO_Volue_cubic_ang 528.04

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.05

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 2.7205013831258644

OPENEYE_Name [(2~{S},3~{a}~{R},5~{R},6~{a}~{R})-5-(butylcarbamoyloxy)-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-2-yl] 5-[(3~{S})-dithiolan-3-yl]pentanoate

SMILES C(=O)(CCCCC1CCSS1)OC2CC3C(O2)CC(O3)OC(=O)NCCCC

Canonical_SMILES CCCCNC(=O)O[C@@H]1C[C@@H]2[C@H](O1)C[C@@H](O2)OC(=O)CCCC[C@@H]1SSCC1

InChI 1/C19H31NO6S2/c1-2-3-9-20-19(22)26-18-12-15-14(24-18)11-17(23-15)25-16(21)7-5-4-6-13-8-10-27-28-13/h13-15,17-18H,2-12H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H31NO6S2/c1-2-3-9-20-19(22)26-18-12-15-14(24-18)11-17(23-15)25-16(21)7-5-4-6-13-8-10-27-28-13/h13-15,17-18H,2-12H2,1H3,(H,20,22)/t13-,14+,15+,17-,18+/m0/s1

AuxInfo 1/1/N:12,15,18,17,16,14,13,3,19,6,4,5,9,7,8,1,10,11,2,20,21,22,23,24,25,26,27,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s3;s4;s5;;s1;s9;s12;s13;s14s16;s15;s18;s2s19;d1;d2;s8s10;s7s11;s1s10;s2s11;s6;s9s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:1.1386,2.4553,0;-3.0342,-.8221,0;6.3011,6.7737,0;;-1.9001,1.6292,0;6.0992,7.7546,0;-.9549,.3157,0;-.9503,1.3158,0;5.4307,6.2816,0;.5952,.8107,0;-2.4916,.8228,0;-7.579,-.2347,0;1.885,3.1207,0;4.1244,5.1171,0;-6.6294,-.548,0;2.6315,3.7862,0;3.378,4.4516,0;-5.6797,-.8612,0;-4.73,-1.1745,0;-3.7804,-1.4878,0;.1891,2.769,0;-2.0846,-1.1353,0;.0082,1.6271,0;-1.9074,.0111,0;1.3417,1.4761,0;-3.2377,.157,0;5.104,7.8681,0;4.6892,6.9531,0;6.7778,6.9248,0;6.5008,6.3153,0;.4317,-.2522,0;-.2057,-.4557,0;-2.332,1.8812,0;-1.6947,2.085,0;6.1032,8.2546,0;6.5968,7.8033,0;-.9573,-.1843,0;-.9491,1.8158,0;5.7218,5.875,0;.9651,.4743,0;-2.8617,1.159,0;-7.4224,.2402,0;-7.7357,-.7095,0;-8.0538,-.078,0;1.5523,3.494,0;2.2178,2.7475,0;4.4571,4.7438,0;3.7917,5.4903,0;-6.786,-1.0228,0;-6.4727,-.0731,0;2.2988,4.1594,0;2.9642,3.413,0;3.7107,4.0784,0;3.0452,4.8248,0;-5.8363,-1.3361,0;-5.5231,-.3864,0;-4.8867,-1.6494,0;-4.5734,-.6997,0;-3.6786,-1.9774,0;

Duplicates CHEMBL5188267_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.sdf

Formula	C₁₉H₃₁NO₆S₂
MW	433.58
InChIKey	RCFGPZUQMRQWSU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.3909
PSA	133.69
MR	110.218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.45612
PM7_Total_Energy_ev	-5065.30939
PM7_Electronic_Energy_ev	-46122.59062
PM7_Dipole_Debye	4.09175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.05
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	395.55
PM7_COSMO_Volue_cubic_ang	528.04
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.05
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	2.7205013831258644
OPENEYE_Name	[(2~{S},3~{a}~{R},5~{R},6~{a}~{R})-5-(butylcarbamoyloxy)-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-2-yl] 5-[(3~{S})-dithiolan-3-yl]pentanoate
SMILES	C(=O)(CCCCC1CCSS1)OC2CC3C(O2)CC(O3)OC(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)O[C@@H]1C[C@@H]2[C@H](O1)C[C@@H](O2)OC(=O)CCCC[C@@H]1SSCC1
InChI	1/C19H31NO6S2/c1-2-3-9-20-19(22)26-18-12-15-14(24-18)11-17(23-15)25-16(21)7-5-4-6-13-8-10-27-28-13/h13-15,17-18H,2-12H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H31NO6S2/c1-2-3-9-20-19(22)26-18-12-15-14(24-18)11-17(23-15)25-16(21)7-5-4-6-13-8-10-27-28-13/h13-15,17-18H,2-12H2,1H3,(H,20,22)/t13-,14+,15+,17-,18+/m0/s1
AuxInfo	1/1/N:12,15,18,17,16,14,13,3,19,6,4,5,9,7,8,1,10,11,2,20,21,22,23,24,25,26,27,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5s7;s3;s4;s5;;s1;s9;s12;s13;s14s16;s15;s18;s2s19;d1;d2;s8s10;s7s11;s1s10;s2s11;s6;s9s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:1.1386,2.4553,0;-3.0342,-.8221,0;6.3011,6.7737,0;;-1.9001,1.6292,0;6.0992,7.7546,0;-.9549,.3157,0;-.9503,1.3158,0;5.4307,6.2816,0;.5952,.8107,0;-2.4916,.8228,0;-7.579,-.2347,0;1.885,3.1207,0;4.1244,5.1171,0;-6.6294,-.548,0;2.6315,3.7862,0;3.378,4.4516,0;-5.6797,-.8612,0;-4.73,-1.1745,0;-3.7804,-1.4878,0;.1891,2.769,0;-2.0846,-1.1353,0;.0082,1.6271,0;-1.9074,.0111,0;1.3417,1.4761,0;-3.2377,.157,0;5.104,7.8681,0;4.6892,6.9531,0;6.7778,6.9248,0;6.5008,6.3153,0;.4317,-.2522,0;-.2057,-.4557,0;-2.332,1.8812,0;-1.6947,2.085,0;6.1032,8.2546,0;6.5968,7.8033,0;-.9573,-.1843,0;-.9491,1.8158,0;5.7218,5.875,0;.9651,.4743,0;-2.8617,1.159,0;-7.4224,.2402,0;-7.7357,-.7095,0;-8.0538,-.078,0;1.5523,3.494,0;2.2178,2.7475,0;4.4571,4.7438,0;3.7917,5.4903,0;-6.786,-1.0228,0;-6.4727,-.0731,0;2.2988,4.1594,0;2.9642,3.413,0;3.7107,4.0784,0;3.0452,4.8248,0;-5.8363,-1.3361,0;-5.5231,-.3864,0;-4.8867,-1.6494,0;-4.5734,-.6997,0;-3.6786,-1.9774,0;
Duplicates	CHEMBL5188267_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188267_s0.sdf