CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04182_p7_t0 (4487)

Formula C₉H₁₇NO₆S

MW 267.3

InChIKey QFXXRJSDEMCBPH-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.48

logP -2.912

PSA 168

MR 62.3903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.50333

PM7_Total_Energy_ev -3469.02549

PM7_Electronic_Energy_ev -20937.40108

PM7_Dipole_Debye 12.2599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 281.19

PM7_COSMO_Volue_cubic_ang 302.18

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.952695369406868

OPENEYE_Name (2~{S})-2-azaniumyl-4-[(2~{S},3~{R})-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoate

SMILES C(=O)(CO)C(C(CSCCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/f/h10H

InChI_3D 1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/p+1/t5-,7+,8-/m0/s1

AuxInfo 1/1/N:4,5,3,6,8,1,9,7,2,10,14,11,16,15,12,13,17/E:(15,16)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOSHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s1;s2s4;s6s7;s8;d1;d2;s2;s3;s7;s9;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s14;s15;s16;s10;/rC:;-2.634,6.5622,0;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-4,6.9282,0;1,0,0;-1.7679,6.0622,0;-2.634,7.5622,0;-1,-1.7321,0;-1.366,.366,0;-.134,2.2321,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.067,1.116,0;-3.933,5.8122,0;-1.433,1.4821,0;-4.433,6.6782,0;-3.567,7.1782,0;-.75,-2.1651,0;-1.799,.616,0;-.134,2.7321,0;-4.25,7.3612,0;

Duplicates DB04182_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.sdf

Formula	C₉H₁₇NO₆S
MW	267.3
InChIKey	QFXXRJSDEMCBPH-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.48
logP	-2.912
PSA	168
MR	62.3903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.50333
PM7_Total_Energy_ev	-3469.02549
PM7_Electronic_Energy_ev	-20937.40108
PM7_Dipole_Debye	12.2599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	281.19
PM7_COSMO_Volue_cubic_ang	302.18
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.952695369406868
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[(2~{S},3~{R})-2,3,5-trihydroxy-4-oxo-pentyl]sulfanyl-butanoate
SMILES	C(=O)(CO)C(C(CSCCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/f/h10H
InChI_3D	1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/p+1/t5-,7+,8-/m0/s1
AuxInfo	1/1/N:4,5,3,6,8,1,9,7,2,10,14,11,16,15,12,13,17/E:(15,16)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOSHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s1;s2s4;s6s7;s8;d1;d2;s2;s3;s7;s9;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s14;s15;s16;s10;/rC:;-2.634,6.5622,0;-.5,-.866,0;-3,5.1962,0;-2.5,4.3301,0;-1.5,2.5981,0;-.5,.866,0;-3.5,6.0622,0;-1,1.7321,0;-4,6.9282,0;1,0,0;-1.7679,6.0622,0;-2.634,7.5622,0;-1,-1.7321,0;-1.366,.366,0;-.134,2.2321,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-.067,1.116,0;-3.933,5.8122,0;-1.433,1.4821,0;-4.433,6.6782,0;-3.567,7.1782,0;-.75,-2.1651,0;-1.799,.616,0;-.134,2.7321,0;-4.25,7.3612,0;
Duplicates	DB04182_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04182_p7_t0.sdf