CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192006_s0 (2534361)

Formula C₁₆H₂₄NO₈PS

MW 421.4

InChIKey JFFUHCUJICCLEK-CMNYYERHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.0574

PSA 169.66

MR 98.9341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.32683

PM7_Total_Energy_ev -5192.65351

PM7_Electronic_Energy_ev -41576.73139

PM7_Dipole_Debye 3.95749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 393.86

PM7_COSMO_Volue_cubic_ang 461.92

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.83794273113145

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylbenzoyl)amino]-2-methylsulfanyl-tetrahydropyran-3-yl] methyl hydrogen phosphate

SMILES c1cc(ccc1C(=O)NC2C(C(OC(C2OP(=O)(O)OC)SC)CO)O)C

Canonical_SMILES CS[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[P@](=O)(OC)O)NC(=O)c1ccc(cc1)C)O

InChI 1/C16H24NO8PS/c1-9-4-6-10(7-5-9)15(20)17-12-13(19)11(8-18)24-16(27-3)14(12)25-26(21,22)23-2/h4-7,11-14,16,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/f/h17,21H

InChI_3D 1S/C16H24NO8PS/c1-9-4-6-10(7-5-9)15(20)17-12-13(19)11(8-18)24-16(27-3)14(12)25-26(21,22)23-2/h4-7,11-14,16,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12+,13+,14-,16+/m1/s1

AuxInfo 1/1/N:13,14,15,3,4,1,2,16,6,5,11,8,9,10,7,12,17,22,21,18,19,23,25,20,24,26,27/E:(4,5)(6,7)(21,22)/F:13,14,15,3,4,1,2,16,6,5,11,8,9,10,7,12,17,22,21,18,23,19,25,20,24,26,27/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s11;s7s8;d7;;s11s12;s9;s16;;s10;s14;d19s23s24s25;s12s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;/rC:1.5586,-4.5611,0;2.8887,-3.4471,0;2.204,-5.3317,0;3.5341,-4.2178,0;1.9042,-3.6227,0;3.195,-5.164,0;.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.837,-5.9307,0;3.1828,-1.1271,0;1.5589,3.3794,0;-1.4725,3.1448,0;1.1236,-1.3417,0;-.2043,-2.4537,0;2.6648,1.8279,0;0,2.0104,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;3.8224,1.0156,0;1.8525,.6702,0;3.0101,-.1421,0;2.8375,.8429,0;1.2132,2.441,0;1.066,-4.6467,0;3.0595,-2.9772,0;2.0311,-5.8009,0;4.0263,-4.13,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4537,-6.2517,0;4.2204,-5.6096,0;4.1581,-6.314,0;3.6753,-1.0407,0;2.6904,-1.2134,0;3.2692,-1.6195,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-2.311,4.168,0;3.9939,1.4853,0;

Duplicates CHEMBL5192006_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.sdf

Formula	C₁₆H₂₄NO₈PS
MW	421.4
InChIKey	JFFUHCUJICCLEK-CMNYYERHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.0574
PSA	169.66
MR	98.9341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.32683
PM7_Total_Energy_ev	-5192.65351
PM7_Electronic_Energy_ev	-41576.73139
PM7_Dipole_Debye	3.95749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	393.86
PM7_COSMO_Volue_cubic_ang	461.92
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.83794273113145
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-4-[(4-methylbenzoyl)amino]-2-methylsulfanyl-tetrahydropyran-3-yl] methyl hydrogen phosphate
SMILES	c1cc(ccc1C(=O)NC2C(C(OC(C2OP(=O)(O)OC)SC)CO)O)C
Canonical_SMILES	CS[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[P@](=O)(OC)O)NC(=O)c1ccc(cc1)C)O
InChI	1/C16H24NO8PS/c1-9-4-6-10(7-5-9)15(20)17-12-13(19)11(8-18)24-16(27-3)14(12)25-26(21,22)23-2/h4-7,11-14,16,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/f/h17,21H
InChI_3D	1S/C16H24NO8PS/c1-9-4-6-10(7-5-9)15(20)17-12-13(19)11(8-18)24-16(27-3)14(12)25-26(21,22)23-2/h4-7,11-14,16,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12+,13+,14-,16+/m1/s1
AuxInfo	1/1/N:13,14,15,3,4,1,2,16,6,5,11,8,9,10,7,12,17,22,21,18,19,23,25,20,24,26,27/E:(4,5)(6,7)(21,22)/F:13,14,15,3,4,1,2,16,6,5,11,8,9,10,7,12,17,22,21,18,23,19,25,20,24,26,27/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6;;;s11;s7s8;d7;;s11s12;s9;s16;;s10;s14;d19s23s24s25;s12s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;s22;s23;/rC:1.5586,-4.5611,0;2.8887,-3.4471,0;2.204,-5.3317,0;3.5341,-4.2178,0;1.9042,-3.6227,0;3.195,-5.164,0;.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.837,-5.9307,0;3.1828,-1.1271,0;1.5589,3.3794,0;-1.4725,3.1448,0;1.1236,-1.3417,0;-.2043,-2.4537,0;2.6648,1.8279,0;0,2.0104,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;3.8224,1.0156,0;1.8525,.6702,0;3.0101,-.1421,0;2.8375,.8429,0;1.2132,2.441,0;1.066,-4.6467,0;3.0595,-2.9772,0;2.0311,-5.8009,0;4.0263,-4.13,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4537,-6.2517,0;4.2204,-5.6096,0;4.1581,-6.314,0;3.6753,-1.0407,0;2.6904,-1.2134,0;3.2692,-1.6195,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-2.311,4.168,0;3.9939,1.4853,0;
Duplicates	CHEMBL5192006_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192006_s0.sdf