CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02582_s0_p7_t0 (2860)

Formula C₁₄H₂₂N₃O₆S

MW 360.4

InChIKey BGZJEMYSINIAHS-LHWFICCDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.08

logP 0.0925

PSA 206.22

MR 94.8893

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.02951

PM7_Total_Energy_ev -4525.84699

PM7_Electronic_Energy_ev -35503.01198

PM7_Dipole_Debye 11.266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.204

PM7_LUMO_Energy_ev 2.032

PM7_COSMO_Area_square_ang 346.22

PM7_COSMO_Volue_cubic_ang 437.82

PM7_Electron_Affinity_ev -2.032

PM7_Ionization_Energy_ev 6.204

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -2.086

PM7_Electronigativity_ev 2.086

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 0.5283385138416707

OPENEYE_Name (2~{S},6~{E})-2-azaniumyl-6-[(1~{S},2~{E})-2-[(1~{R})-1-carboxylato-2-methyl-allyl]imino-2-hydroxy-1-(sulfanylmethyl)ethyl]imino-6-hydroxy-hexanoate

SMILES C=C(C)C(C(=O)[O-])N=C(C(CS)N=C(CCCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES SC[C@H](/C(=N[C@@H](C(=O)O)C(=C)C)/O)/N=C(CCC[C@@H](C(=O)O)[NH3+])/O

InChI 1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/fC14H22N3O6S/h15,18-19H/q-1

InChI_3D 1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p+1/t8-,9+,11+/m0/s1

AuxInfo 1/1/N:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,19,23,18,22,24/E:(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNN+OOOOO-O-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3;s8;s9;;s2s5;s4s11;s6s10;w4s12;w3s13;s14;d5;d6;s3;s4;s5;s6;s11;s1;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s20;s21;s24;s17;/rC:;1,0,0;4.0981,1.366,0;3.2321,-.866,0;.634,-1.366,0;2.9641,5.3301,0;1.5,.866,0;3.5981,2.2321,0;3.0981,3.0981,0;2.5981,3.9641,0;4.9641,.134,0;1.5,-.866,0;4.0981,-.366,0;2.0981,4.8301,0;2.366,-.366,0;3.5981,.5,0;1.5981,5.6962,0;-.2321,-.866,0;3.8301,4.8301,0;5.0981,1.366,0;3.2321,-1.866,0;.634,-2.366,0;2.9641,6.3301,0;5.8301,.634,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;3.1651,1.9821,0;4.0311,2.4821,0;2.6651,2.8481,0;3.5311,3.3481,0;2.1651,3.7141,0;3.0311,4.2141,0;5.2141,-.299,0;4.7141,.567,0;1.75,-1.299,0;4.3481,-.799,0;1.6651,4.5801,0;2.0311,5.9462,0;1.1651,5.4462,0;5.3481,1.799,0;3.6651,-2.116,0;6.2631,.384,0;1.3481,6.1292,0;

Duplicates DB02582_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.sdf

Formula	C₁₄H₂₂N₃O₆S
MW	360.4
InChIKey	BGZJEMYSINIAHS-LHWFICCDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.08
logP	0.0925
PSA	206.22
MR	94.8893
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.02951
PM7_Total_Energy_ev	-4525.84699
PM7_Electronic_Energy_ev	-35503.01198
PM7_Dipole_Debye	11.266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.204
PM7_LUMO_Energy_ev	2.032
PM7_COSMO_Area_square_ang	346.22
PM7_COSMO_Volue_cubic_ang	437.82
PM7_Electron_Affinity_ev	-2.032
PM7_Ionization_Energy_ev	6.204
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-2.086
PM7_Electronigativity_ev	2.086
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	0.5283385138416707
OPENEYE_Name	(2~{S},6~{E})-2-azaniumyl-6-[(1~{S},2~{E})-2-[(1~{R})-1-carboxylato-2-methyl-allyl]imino-2-hydroxy-1-(sulfanylmethyl)ethyl]imino-6-hydroxy-hexanoate
SMILES	C=C(C)C(C(=O)[O-])N=C(C(CS)N=C(CCCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	SC[C@H](/C(=N[C@@H](C(=O)O)C(=C)C)/O)/N=C(CCC[C@@H](C(=O)O)[NH3+])/O
InChI	1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/fC14H22N3O6S/h15,18-19H/q-1
InChI_3D	1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p+1/t8-,9+,11+/m0/s1
AuxInfo	1/1/N:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,19,23,18,22,24/E:(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNN+OOOOO-O-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3;s8;s9;;s2s5;s4s11;s6s10;w4s12;w3s13;s14;d5;d6;s3;s4;s5;s6;s11;s1;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s20;s21;s24;s17;/rC:;1,0,0;4.0981,1.366,0;3.2321,-.866,0;.634,-1.366,0;2.9641,5.3301,0;1.5,.866,0;3.5981,2.2321,0;3.0981,3.0981,0;2.5981,3.9641,0;4.9641,.134,0;1.5,-.866,0;4.0981,-.366,0;2.0981,4.8301,0;2.366,-.366,0;3.5981,.5,0;1.5981,5.6962,0;-.2321,-.866,0;3.8301,4.8301,0;5.0981,1.366,0;3.2321,-1.866,0;.634,-2.366,0;2.9641,6.3301,0;5.8301,.634,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;3.1651,1.9821,0;4.0311,2.4821,0;2.6651,2.8481,0;3.5311,3.3481,0;2.1651,3.7141,0;3.0311,4.2141,0;5.2141,-.299,0;4.7141,.567,0;1.75,-1.299,0;4.3481,-.799,0;1.6651,4.5801,0;2.0311,5.9462,0;1.1651,5.4462,0;5.3481,1.799,0;3.6651,-2.116,0;6.2631,.384,0;1.3481,6.1292,0;
Duplicates	DB02582_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p7_t0.sdf