CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02337_p0 (2602)

Formula C₉H₁₇NO₄S

MW 235.3

InChIKey BMONDXDFXRPNKQ-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP 1.4768

PSA 125.92

MR 59.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.31511

PM7_Total_Energy_ev -2880.43049

PM7_Electronic_Energy_ev -16229.47901

PM7_Dipole_Debye 1.51815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 274.62

PM7_COSMO_Volue_cubic_ang 285.17

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.4023316373728028

OPENEYE_Name 5-[(3~{S})-3-amino-3-carboxy-propyl]sulfanylpentanoic acid

SMILES C(=O)(CCCCSCCC(C(=O)O)N)O

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

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)/f/h11,13H

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)/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:4,5,3,6,7,8,9,1,2,10,13,11,14,12,15/rA:32cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-4.866,-6.4282,0;-.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;-4.866,-5.4282,0;-.5,.866,0;-5.7321,-6.9282,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.25,-8.2272,0;-5,-7.7942,0;-.25,1.299,0;-6.1651,-6.6782,0;

Duplicates DB02337_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.sdf

Formula	C₉H₁₇NO₄S
MW	235.3
InChIKey	BMONDXDFXRPNKQ-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	1.4768
PSA	125.92
MR	59.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.31511
PM7_Total_Energy_ev	-2880.43049
PM7_Electronic_Energy_ev	-16229.47901
PM7_Dipole_Debye	1.51815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	274.62
PM7_COSMO_Volue_cubic_ang	285.17
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.4023316373728028
OPENEYE_Name	5-[(3~{S})-3-amino-3-carboxy-propyl]sulfanylpentanoic acid
SMILES	C(=O)(CCCCSCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)CCCCSCC[C@@H](C(=O)O)N
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)/f/h11,13H
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)/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:4,5,3,6,7,8,9,1,2,10,13,11,14,12,15/rA:32cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-4.866,-6.4282,0;-.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;-4.866,-5.4282,0;-.5,.866,0;-5.7321,-6.9282,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.25,-8.2272,0;-5,-7.7942,0;-.25,1.299,0;-6.1651,-6.6782,0;
Duplicates	DB02337_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02337_p0.sdf