CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02337_p7 (2603)

Formula C₉H₁₆NO₄S

MW 234.29

InChIKey BMONDXDFXRPNKQ-ZNZRLDATNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 0.0597

PSA 127.54

MR 60.4767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.33399

PM7_Total_Energy_ev -2868.89476

PM7_Electronic_Energy_ev -17403.87064

PM7_Dipole_Debye 8.80025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.111

PM7_LUMO_Energy_ev 2.561

PM7_COSMO_Area_square_ang 245.26

PM7_COSMO_Volue_cubic_ang 279.7

PM7_Electron_Affinity_ev -2.561

PM7_Ionization_Energy_ev 6.111

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -1.775

PM7_Electronigativity_ev 1.775

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 0.3633100784132841

OPENEYE_Name 5-[(3~{S})-3-azaniumyl-3-carboxylato-propyl]sulfanylpentanoate

SMILES C(=O)(CCCCSCCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)CCCCSCC[C@@H](C(=O)O)[NH3+]

InChI 1/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/p-1/fC9H16NO4S/h10H/q-1

InChI_3D 1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/p+1/t7-/m0/s1

AuxInfo 1/1/N:4,5,3,6,7,8,9,1,2,10,11,13,12,14,15/E:(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-O-SHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s5;s6;s2s6;s9;d1;d2;s1;s2;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-3.134,-7.4282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-2.2679,-6.9282,0;-.5,.866,0;-3.134,-8.4282,0;-2.5,-4.3301,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.75,-8.2272,0;

Duplicates DB02337_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.sdf

Formula	C₉H₁₆NO₄S
MW	234.29
InChIKey	BMONDXDFXRPNKQ-ZNZRLDATNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	0.0597
PSA	127.54
MR	60.4767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.33399
PM7_Total_Energy_ev	-2868.89476
PM7_Electronic_Energy_ev	-17403.87064
PM7_Dipole_Debye	8.80025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.111
PM7_LUMO_Energy_ev	2.561
PM7_COSMO_Area_square_ang	245.26
PM7_COSMO_Volue_cubic_ang	279.7
PM7_Electron_Affinity_ev	-2.561
PM7_Ionization_Energy_ev	6.111
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-1.775
PM7_Electronigativity_ev	1.775
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	0.3633100784132841
OPENEYE_Name	5-[(3~{S})-3-azaniumyl-3-carboxylato-propyl]sulfanylpentanoate
SMILES	C(=O)(CCCCSCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CCCCSCC[C@@H](C(=O)O)[NH3+]
InChI	1/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/p-1/fC9H16NO4S/h10H/q-1
InChI_3D	1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/p+1/t7-/m0/s1
AuxInfo	1/1/N:4,5,3,6,7,8,9,1,2,10,11,13,12,14,15/E:(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-O-SHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s5;s6;s2s6;s9;d1;d2;s1;s2;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-3.134,-7.4282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-2.2679,-6.9282,0;-.5,.866,0;-3.134,-8.4282,0;-2.5,-4.3301,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.75,-8.2272,0;
Duplicates	DB02337_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p7.sdf