CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182620_t0 (97653)

Formula C₁₆H₃₁NO₆S₂

MW 397.54

InChIKey JXHZTRXZIXRIDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 1.4009

PSA 173.34

MR 102.241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.90897

PM7_Total_Energy_ev -4694.62367

PM7_Electronic_Energy_ev -37289.89058

PM7_Dipole_Debye 2.65332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 414.16

PM7_COSMO_Volue_cubic_ang 488.75

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.900053418803419

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-~{N}-hydroxy-9-methylsulfanyl-nonanimidothioate

SMILES C(=NO)(CCCCCCCCSC)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CSCCCCCCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3

InChI_3D 1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3/b17-12-/t11-,13-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,17,22,20,19,21,23,18,25,24/rA:56cCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;w1;s5s6;s2;s3;s4;s9;s17;s1s6;s7s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0306,12.593,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;2.6477,8.8396,0;2.9934,9.778,0;3.3392,10.7163,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;3.6849,11.6547,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.4997,12.4202,0;3.5614,12.7659,0;4.2034,13.0622,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;3.1169,8.6668,0;2.1786,9.0125,0;3.4626,9.6051,0;2.5243,9.9508,0;3.8083,10.5435,0;2.87,10.8892,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.5445,3.7235,0;

Duplicates ChEBI182620_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.sdf

Formula	C₁₆H₃₁NO₆S₂
MW	397.54
InChIKey	JXHZTRXZIXRIDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	1.4009
PSA	173.34
MR	102.241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.90897
PM7_Total_Energy_ev	-4694.62367
PM7_Electronic_Energy_ev	-37289.89058
PM7_Dipole_Debye	2.65332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	414.16
PM7_COSMO_Volue_cubic_ang	488.75
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.900053418803419
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-~{N}-hydroxy-9-methylsulfanyl-nonanimidothioate
SMILES	C(=NO)(CCCCCCCCSC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CSCCCCCCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3
InChI_3D	1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3/b17-12-/t11-,13-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:7,12,13,11,14,10,15,8,16,9,5,1,3,2,4,6,17,22,20,19,21,23,18,25,24/rA:56cCCCCCCCCCCCCCCCCNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;s13;s14;s15;w1;s5s6;s2;s3;s4;s9;s17;s1s6;s7s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0306,12.593,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;2.6477,8.8396,0;2.9934,9.778,0;3.3392,10.7163,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;3.6849,11.6547,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.4997,12.4202,0;3.5614,12.7659,0;4.2034,13.0622,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;3.1169,8.6668,0;2.1786,9.0125,0;3.4626,9.6051,0;2.5243,9.9508,0;3.8083,10.5435,0;2.87,10.8892,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.5445,3.7235,0;
Duplicates	ChEBI182620_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182620_t0.sdf