CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111180_t1 (12148)

Formula C₂₀H₃₄O₅S

MW 386.55

InChIKey ODJFNYZJIKKZLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.7576

PSA 116.2

MR 109.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.4393

PM7_Total_Energy_ev -4569.41254

PM7_Electronic_Energy_ev -32940.39756

PM7_Dipole_Debye 2.41436

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 465.42

PM7_COSMO_Volue_cubic_ang 490.56

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.56278515625

OPENEYE_Name ~{S}-tetradecyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carbothioate

SMILES c1(c(oc(c1O)CO)O)C(=O)SCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCSC(=O)c1c(O)oc(c1O)CO

InChI 1/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h21-23H,2-15H2,1H3

InChI_3D 1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h21-23H,2-15H2,1H3

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,5,1,3,2,4,25,21,24,22,23,26/rA:60nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;d4;s2s5;s2;s7;s4s20;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-8.4272,-13.0378,0;2.2648,1.2595,0;-7.8383,-12.2295,0;-7.2495,-11.4213,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.1833,-1.7223,0;-8.8313,-12.7433,0;-8.023,-13.3322,0;-8.7216,-13.4419,0;2.1109,1.7352,0;2.4186,.7837,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.6536,-11.1268,0;-6.8453,-11.7157,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL111180_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.sdf

Formula	C₂₀H₃₄O₅S
MW	386.55
InChIKey	ODJFNYZJIKKZLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.7576
PSA	116.2
MR	109.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.4393
PM7_Total_Energy_ev	-4569.41254
PM7_Electronic_Energy_ev	-32940.39756
PM7_Dipole_Debye	2.41436
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	465.42
PM7_COSMO_Volue_cubic_ang	490.56
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.56278515625
OPENEYE_Name	~{S}-tetradecyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carbothioate
SMILES	c1(c(oc(c1O)CO)O)C(=O)SCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCSC(=O)c1c(O)oc(c1O)CO
InChI	1/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h21-23H,2-15H2,1H3
InChI_3D	1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h21-23H,2-15H2,1H3
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,17,18,19,20,7,5,1,3,2,4,25,21,24,22,23,26/rA:60nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;d3;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3;d4;s2s5;s2;s7;s4s20;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-8.4272,-13.0378,0;2.2648,1.2595,0;-7.8383,-12.2295,0;-7.2495,-11.4213,0;-6.6606,-10.613,0;-6.0718,-9.8048,0;-5.4829,-8.9965,0;-4.8941,-8.1883,0;-4.3052,-7.38,0;-3.7164,-6.5718,0;-3.1275,-5.7635,0;-2.5387,-4.9553,0;-1.9498,-4.1471,0;-1.361,-3.3388,0;-.7722,-2.5306,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.1833,-1.7223,0;-8.8313,-12.7433,0;-8.023,-13.3322,0;-8.7216,-13.4419,0;2.1109,1.7352,0;2.4186,.7837,0;-8.2424,-11.9351,0;-7.4342,-12.5239,0;-7.6536,-11.1268,0;-6.8453,-11.7157,0;-7.0647,-10.3186,0;-6.2565,-10.9074,0;-6.4759,-9.5104,0;-5.6676,-10.0992,0;-5.887,-8.7021,0;-5.0788,-9.291,0;-5.2982,-7.8939,0;-4.49,-8.4827,0;-4.7094,-7.0856,0;-3.9011,-7.6745,0;-4.1205,-6.2774,0;-3.3123,-6.8662,0;-3.5317,-5.4691,0;-2.7234,-6.058,0;-2.9428,-4.6609,0;-2.1346,-5.2497,0;-2.354,-3.8526,0;-1.5457,-4.4415,0;-1.7651,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL111180_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111180_t1.sdf