CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181577_s0_p7 (97082)

Formula C₁₇H₂₇N₂O₁₁S

MW 467.47

InChIKey WROKSUMDFCBDIW-CYSNICENNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -6.67

logP -3.307

PSA 246.74

MR 105.897

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.12591

PM7_Total_Energy_ev -6252.95882

PM7_Electronic_Energy_ev -56791.79665

PM7_Dipole_Debye 3.22599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.203

PM7_LUMO_Energy_ev 2.543

PM7_COSMO_Area_square_ang 378.12

PM7_COSMO_Volue_cubic_ang 509.77

PM7_Electron_Affinity_ev -2.543

PM7_Ionization_Energy_ev 6.203

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -1.83

PM7_Electronigativity_ev 1.83

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 0.3829064715298422

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-carboxylato-2-[(~{S})-[(~{E})-prop-1-enyl]sulfinyl]ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]pentanoate

SMILES C(=CS(=O)CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O)C

Canonical_SMILES C/C=C/[S@@](=O)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C17H28N2O11S/c1-2-5-31(29)7-10(16(26)27)19-12(21)4-3-9(15(24)25)18-8-17(28)14(23)13(22)11(20)6-30-17/h2,5,9-11,13-14,18,20,22-23,28H,3-4,6-8H2,1H3,(H,19,21)(H,24,25)(H,26,27)/p-1/fC17H27N2O11S/h18-19H/q-1

InChI_3D 1S/C17H28N2O11S/c1-2-5-31(29)7-10(16(26)27)19-12(21)4-3-9(15(24)25)18-8-17(28)14(23)13(22)11(20)6-30-17/h2,5,9-11,13-14,18,20,22-23,28H,3-4,6-8H2,1H3,(H,19,21)(H,24,25)(H,26,27)/p+1/b5-2+/t9-,10-,11+,13+,14+,17+,31-/m1/s1

AuxInfo 1/1/N:11,1,14,12,2,6,15,13,16,17,7,3,8,9,4,5,10,19,18,27,20,28,29,21,25,22,26,30,23,24,31/E:(24,25)(26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCNN+OOOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s7;s8;s9;s1;s3;s10;s12;;s4s14;s5s15;s3s17;s13s16;d3;d4;d5;;s6s10;s4;s5;s7;s8;s9;s10;s2s15d23;s1;s2;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s27;s28;s29;s30;s19;/rC:-.6766,9.9408,0;.2618,9.5951,0;3.2011,7.8365,0;1.2256,5.3672,0;3.2527,10.4817,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4451,9.301,0;2.8554,6.8982,0;1.4725,3.1448,0;2.5096,5.9598,0;1.9687,9.8891,0;2.1639,5.0215,0;2.907,9.5434,0;2.5613,8.6051,0;1.8182,4.0831,0;4.1866,8.0063,0;1.0558,6.3527,0;4.2382,10.6515,0;.8606,11.2203,0;0,2.0104,0;.457,4.7274,0;2.613,11.2503,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.0303,10.2348,0;-.7615,10.4335,0;.3467,9.1023,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.1253,8.9167,0;-1.765,9.6853,0;-1.8294,8.9811,0;2.3862,7.071,0;3.3245,6.7253,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9788,5.787,0;2.0405,6.1327,0;1.7958,9.4199,0;2.1415,10.3583,0;2.6331,4.8486,0;3.3762,9.3705,0;2.0686,8.5202,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;

Duplicates ChEBI181577_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.sdf

Formula	C₁₇H₂₇N₂O₁₁S
MW	467.47
InChIKey	WROKSUMDFCBDIW-CYSNICENNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-6.67
logP	-3.307
PSA	246.74
MR	105.897
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.12591
PM7_Total_Energy_ev	-6252.95882
PM7_Electronic_Energy_ev	-56791.79665
PM7_Dipole_Debye	3.22599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.203
PM7_LUMO_Energy_ev	2.543
PM7_COSMO_Area_square_ang	378.12
PM7_COSMO_Volue_cubic_ang	509.77
PM7_Electron_Affinity_ev	-2.543
PM7_Ionization_Energy_ev	6.203
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-1.83
PM7_Electronigativity_ev	1.83
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	0.3829064715298422
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-carboxylato-2-[(~{S})-[(~{E})-prop-1-enyl]sulfinyl]ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]pentanoate
SMILES	C(=CS(=O)CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O)C
Canonical_SMILES	C/C=C/[S@@](=O)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C17H28N2O11S/c1-2-5-31(29)7-10(16(26)27)19-12(21)4-3-9(15(24)25)18-8-17(28)14(23)13(22)11(20)6-30-17/h2,5,9-11,13-14,18,20,22-23,28H,3-4,6-8H2,1H3,(H,19,21)(H,24,25)(H,26,27)/p-1/fC17H27N2O11S/h18-19H/q-1
InChI_3D	1S/C17H28N2O11S/c1-2-5-31(29)7-10(16(26)27)19-12(21)4-3-9(15(24)25)18-8-17(28)14(23)13(22)11(20)6-30-17/h2,5,9-11,13-14,18,20,22-23,28H,3-4,6-8H2,1H3,(H,19,21)(H,24,25)(H,26,27)/p+1/b5-2+/t9-,10-,11+,13+,14+,17+,31-/m1/s1
AuxInfo	1/1/N:11,1,14,12,2,6,15,13,16,17,7,3,8,9,4,5,10,19,18,27,20,28,29,21,25,22,26,30,23,24,31/E:(24,25)(26,27)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCNN+OOOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s7;s8;s9;s1;s3;s10;s12;;s4s14;s5s15;s3s17;s13s16;d3;d4;d5;;s6s10;s4;s5;s7;s8;s9;s10;s2s15d23;s1;s2;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s27;s28;s29;s30;s19;/rC:-.6766,9.9408,0;.2618,9.5951,0;3.2011,7.8365,0;1.2256,5.3672,0;3.2527,10.4817,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4451,9.301,0;2.8554,6.8982,0;1.4725,3.1448,0;2.5096,5.9598,0;1.9687,9.8891,0;2.1639,5.0215,0;2.907,9.5434,0;2.5613,8.6051,0;1.8182,4.0831,0;4.1866,8.0063,0;1.0558,6.3527,0;4.2382,10.6515,0;.8606,11.2203,0;0,2.0104,0;.457,4.7274,0;2.613,11.2503,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.0303,10.2348,0;-.7615,10.4335,0;.3467,9.1023,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.1253,8.9167,0;-1.765,9.6853,0;-1.8294,8.9811,0;2.3862,7.071,0;3.3245,6.7253,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9788,5.787,0;2.0405,6.1327,0;1.7958,9.4199,0;2.1415,10.3583,0;2.6331,4.8486,0;3.3762,9.3705,0;2.0686,8.5202,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;
Duplicates	ChEBI181577_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p7.sdf