CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02582_s0_p0_t0 (2858)

Formula C₁₄H₂₃N₃O₆S

MW 361.41

InChIKey BGZJEMYSINIAHS-YDNLFJHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.5

logP 1.5096

PSA 204.6

MR 93.6316

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.50133

PM7_Total_Energy_ev -4537.21305

PM7_Electronic_Energy_ev -34211.99641

PM7_Dipole_Debye 3.69311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 370.43

PM7_COSMO_Volue_cubic_ang 439.03

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.3211612865768694

OPENEYE_Name (2~{S},6~{E})-2-amino-6-[(1~{S},2~{E})-2-[(1~{R})-1-carboxy-2-methyl-allyl]imino-2-hydroxy-1-(sulfanylmethyl)ethyl]imino-6-hydroxy-hexanoic acid

SMILES C=C(C)C(C(=O)O)N=C(C(CS)N=C(CCCC(C(=O)O)N)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)N)/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)/f/h18-20,22H

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)/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:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,23,19,22,18,24/rA:47cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/rC:;1,0,0;5,-3.4641,0;3,-1.7321,0;.634,-1.366,0;7.866,-6.4282,0;1.5,.866,0;5.5,-4.3301,0;6,-5.1962,0;6.5,-6.0622,0;2.634,-3.0981,0;1.5,-.866,0;3.5,-2.5981,0;7,-6.9282,0;2,-1.7321,0;4,-3.4641,0;7.5,-7.7942,0;-.2321,-.866,0;7.866,-5.4282,0;5.5,-2.5981,0;3.5,-.866,0;.634,-2.366,0;8.7321,-6.9282,0;1.7679,-3.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;5.067,-4.5801,0;5.933,-4.0801,0;5.567,-5.4462,0;6.433,-4.9462,0;6.067,-6.3122,0;6.933,-5.8122,0;2.884,-3.5311,0;2.384,-2.6651,0;1.933,-.616,0;3.933,-2.3481,0;6.567,-7.1782,0;7.25,-8.2272,0;8,-7.7942,0;6,-2.5981,0;4,-.866,0;.201,-2.616,0;9.1651,-6.6782,0;1.7679,-4.0981,0;

Duplicates DB02582_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.sdf

Formula	C₁₄H₂₃N₃O₆S
MW	361.41
InChIKey	BGZJEMYSINIAHS-YDNLFJHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.5
logP	1.5096
PSA	204.6
MR	93.6316
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.50133
PM7_Total_Energy_ev	-4537.21305
PM7_Electronic_Energy_ev	-34211.99641
PM7_Dipole_Debye	3.69311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	370.43
PM7_COSMO_Volue_cubic_ang	439.03
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.3211612865768694
OPENEYE_Name	(2~{S},6~{E})-2-amino-6-[(1~{S},2~{E})-2-[(1~{R})-1-carboxy-2-methyl-allyl]imino-2-hydroxy-1-(sulfanylmethyl)ethyl]imino-6-hydroxy-hexanoic acid
SMILES	C=C(C)C(C(=O)O)N=C(C(CS)N=C(CCCC(C(=O)O)N)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)N)/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)/f/h18-20,22H
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)/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:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,23,19,22,18,24/rA:47cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/rC:;1,0,0;5,-3.4641,0;3,-1.7321,0;.634,-1.366,0;7.866,-6.4282,0;1.5,.866,0;5.5,-4.3301,0;6,-5.1962,0;6.5,-6.0622,0;2.634,-3.0981,0;1.5,-.866,0;3.5,-2.5981,0;7,-6.9282,0;2,-1.7321,0;4,-3.4641,0;7.5,-7.7942,0;-.2321,-.866,0;7.866,-5.4282,0;5.5,-2.5981,0;3.5,-.866,0;.634,-2.366,0;8.7321,-6.9282,0;1.7679,-3.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;5.067,-4.5801,0;5.933,-4.0801,0;5.567,-5.4462,0;6.433,-4.9462,0;6.067,-6.3122,0;6.933,-5.8122,0;2.884,-3.5311,0;2.384,-2.6651,0;1.933,-.616,0;3.933,-2.3481,0;6.567,-7.1782,0;7.25,-8.2272,0;8,-7.7942,0;6,-2.5981,0;4,-.866,0;.201,-2.616,0;9.1651,-6.6782,0;1.7679,-4.0981,0;
Duplicates	DB02582_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t0.sdf