CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181577_s0_p0 (97081)

Formula C₁₇H₂₈N₂O₁₁S

MW 468.48

InChIKey WROKSUMDFCBDIW-PWQYDOHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -7.75

logP -1.8899

PSA 242.16

MR 104.64

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.26602

PM7_Total_Energy_ev -6263.76816

PM7_Electronic_Energy_ev -54135.38963

PM7_Dipole_Debye 2.70773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 421.87

PM7_COSMO_Volue_cubic_ang 531.67

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.2462527886224204

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-carboxy-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]methylamino]pentanoic acid

SMILES C(=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)NCC1(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)NC[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)/f/h19,24,26H

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)/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:11,1,14,12,2,6,15,13,16,17,7,3,8,9,4,5,10,19,18,27,20,28,29,25,21,26,22,30,23,24,31/rA:59cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s29;s30;/rC:1.2129,8.1215,0;1.5586,9.0599,0;3.2249,6.0673,0;.2794,4.9165,0;4.5922,8.3323,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2274,7.9518,0;2.4563,5.4275,0;1.2132,2.441,0;1.6877,4.7877,0;3.1839,8.4611,0;.9192,4.1479,0;3.8237,7.6925,0;3.0551,7.0527,0;1.5589,3.3794,0;4.1632,5.7215,0;-.7061,4.7467,0;5.5306,7.9866,0;2.8898,10.168,0;0,2.0104,0;.6251,5.8549,0;4.4224,9.3178,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.5441,9.2296,0;1.5328,7.7372,0;1.2387,9.4442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.1426,8.4445,0;.3123,7.459,0;-.2653,7.8669,0;2.7762,5.0432,0;2.1364,5.8118,0;.744,2.6139,0;1.6824,2.2682,0;1.3678,5.172,0;2.0076,4.4034,0;2.7996,8.1412,0;3.5682,8.781,0;.5349,3.8281,0;4.1435,7.3082,0;2.5859,7.2256,0;2.0517,3.4643,0;.3052,6.2391,0;4.8067,9.6376,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI181577_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.sdf

Formula	C₁₇H₂₈N₂O₁₁S
MW	468.48
InChIKey	WROKSUMDFCBDIW-PWQYDOHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-7.75
logP	-1.8899
PSA	242.16
MR	104.64
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.26602
PM7_Total_Energy_ev	-6263.76816
PM7_Electronic_Energy_ev	-54135.38963
PM7_Dipole_Debye	2.70773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	421.87
PM7_COSMO_Volue_cubic_ang	531.67
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.2462527886224204
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-carboxy-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]methylamino]pentanoic acid
SMILES	C(=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)NCC1(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)NC[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)/f/h19,24,26H
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)/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:11,1,14,12,2,6,15,13,16,17,7,3,8,9,4,5,10,19,18,27,20,28,29,25,21,26,22,30,23,24,31/rA:59cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s29;s30;/rC:1.2129,8.1215,0;1.5586,9.0599,0;3.2249,6.0673,0;.2794,4.9165,0;4.5922,8.3323,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2274,7.9518,0;2.4563,5.4275,0;1.2132,2.441,0;1.6877,4.7877,0;3.1839,8.4611,0;.9192,4.1479,0;3.8237,7.6925,0;3.0551,7.0527,0;1.5589,3.3794,0;4.1632,5.7215,0;-.7061,4.7467,0;5.5306,7.9866,0;2.8898,10.168,0;0,2.0104,0;.6251,5.8549,0;4.4224,9.3178,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.5441,9.2296,0;1.5328,7.7372,0;1.2387,9.4442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;.1426,8.4445,0;.3123,7.459,0;-.2653,7.8669,0;2.7762,5.0432,0;2.1364,5.8118,0;.744,2.6139,0;1.6824,2.2682,0;1.3678,5.172,0;2.0076,4.4034,0;2.7996,8.1412,0;3.5682,8.781,0;.5349,3.8281,0;4.1435,7.3082,0;2.5859,7.2256,0;2.0517,3.4643,0;.3052,6.2391,0;4.8067,9.6376,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI181577_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181577_s0_p0.sdf