CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3697_p7_t0 (1449)

Formula C₁₆H₂₅N₂O₅S

MW 357.44

InChIKey DHSUYTOATWAVLW-SQHVDDJINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.1067

PSA 156.64

MR 94.2794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.80024

PM7_Total_Energy_ev -4330.76869

PM7_Electronic_Energy_ev -35161.0584

PM7_Dipole_Debye 17.80878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.069

PM7_LUMO_Energy_ev 2.4

PM7_COSMO_Area_square_ang 340.55

PM7_COSMO_Volue_cubic_ang 439

PM7_Electron_Affinity_ev -2.4

PM7_Ionization_Energy_ev 6.069

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -1.8345

PM7_Electronigativity_ev 1.8345

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 0.3973775239107333

OPENEYE_Name (~{Z})-7-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-2-[[(1~{S})-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate

SMILES C(=C(C(=O)[O-])NC(=O)C1CC1(C)C)CCCCSCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)NC(=O)[C@H]1CC1(C)C)[NH3+]

InChI 1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/fC16H25N2O5S/h17-18H/q-1

InChI_3D 1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p+1/b12-6-/t10-,11+/m1/s1

AuxInfo 1/1/N:9,10,12,11,13,1,14,6,15,7,16,2,4,5,3,8,17,18,20,21,23,19,22,24/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;s4s6;s6s7;s8;s8;s1;s11;s12;s13;;s5s15;s16;s2s4;d3;d4;d5;s3;s5;s14s15;s1;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.056,-3.9934,0;.7103,-3.3509,0;1.6498,-3.6933,0;1.3033,-1.7235,0;-6.9753,-2.5365,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;-.9956,-3.6511,0;-1.9351,-3.3087,0;-2.8747,-2.9663,0;-3.8143,-2.624,0;-5.6934,-1.9393,0;-6.633,-1.5969,0;-7.5726,-1.2545,0;.537,-2.366,0;2.4161,-3.0508,0;2.2428,-2.0659,0;-6.3328,-3.3027,0;1.8231,-4.6781,0;-7.9602,-2.7098,0;-4.7538,-2.2816,0;.0306,-4.4859,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;-.8244,-3.1813,0;-1.1667,-4.1208,0;-1.764,-2.8389,0;-2.1063,-3.7785,0;-2.7035,-2.4966,0;-3.0459,-3.4361,0;-3.6431,-2.1542,0;-3.9855,-3.0938,0;-5.8646,-2.409,0;-5.5222,-1.4695,0;-6.4618,-1.1271,0;-7.4014,-.7848,0;-7.7437,-1.7243,0;.0672,-2.1949,0;-8.0423,-1.0834,0;

Duplicates ChEBI3697_p7_t0;ChEBI59511_m1_p7_t0;ChEBI59512_p7_t0;ChEBI91950_s0_p7_t0;ChEBI94778_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.sdf

Formula	C₁₆H₂₅N₂O₅S
MW	357.44
InChIKey	DHSUYTOATWAVLW-SQHVDDJINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.1067
PSA	156.64
MR	94.2794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.80024
PM7_Total_Energy_ev	-4330.76869
PM7_Electronic_Energy_ev	-35161.0584
PM7_Dipole_Debye	17.80878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.069
PM7_LUMO_Energy_ev	2.4
PM7_COSMO_Area_square_ang	340.55
PM7_COSMO_Volue_cubic_ang	439
PM7_Electron_Affinity_ev	-2.4
PM7_Ionization_Energy_ev	6.069
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-1.8345
PM7_Electronigativity_ev	1.8345
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	0.3973775239107333
OPENEYE_Name	(~{Z})-7-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-2-[[(1~{S})-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
SMILES	C(=C(C(=O)[O-])NC(=O)C1CC1(C)C)CCCCSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)NC(=O)[C@H]1CC1(C)C)[NH3+]
InChI	1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/fC16H25N2O5S/h17-18H/q-1
InChI_3D	1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p+1/b12-6-/t10-,11+/m1/s1
AuxInfo	1/1/N:9,10,12,11,13,1,14,6,15,7,16,2,4,5,3,8,17,18,20,21,23,19,22,24/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;;s4s6;s6s7;s8;s8;s1;s11;s12;s13;;s5s15;s16;s2s4;d3;d4;d5;s3;s5;s14s15;s1;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.056,-3.9934,0;.7103,-3.3509,0;1.6498,-3.6933,0;1.3033,-1.7235,0;-6.9753,-2.5365,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;-.9956,-3.6511,0;-1.9351,-3.3087,0;-2.8747,-2.9663,0;-3.8143,-2.624,0;-5.6934,-1.9393,0;-6.633,-1.5969,0;-7.5726,-1.2545,0;.537,-2.366,0;2.4161,-3.0508,0;2.2428,-2.0659,0;-6.3328,-3.3027,0;1.8231,-4.6781,0;-7.9602,-2.7098,0;-4.7538,-2.2816,0;.0306,-4.4859,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;-.8244,-3.1813,0;-1.1667,-4.1208,0;-1.764,-2.8389,0;-2.1063,-3.7785,0;-2.7035,-2.4966,0;-3.0459,-3.4361,0;-3.6431,-2.1542,0;-3.9855,-3.0938,0;-5.8646,-2.409,0;-5.5222,-1.4695,0;-6.4618,-1.1271,0;-7.4014,-.7848,0;-7.7437,-1.7243,0;.0672,-2.1949,0;-8.0423,-1.0834,0;
Duplicates	ChEBI3697_p7_t0;ChEBI59511_m1_p7_t0;ChEBI59512_p7_t0;ChEBI91950_s0_p7_t0;ChEBI94778_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3697_p7_t0.sdf