CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03497_p0 (3778)

Formula C₃H₇NO₆S

MW 185.15

InChIKey LFZGUGJDVUUGLK-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.03

logP -0.0012

PSA 135.3

MR 32.635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.03303

PM7_Total_Energy_ev -2597.9138

PM7_Electronic_Energy_ev -11978.54755

PM7_Dipole_Debye 3.54125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 179.35

PM7_COSMO_Volue_cubic_ang 182.27

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -5.6275

PM7_Electronigativity_ev 5.6275

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 3.0553551616015437

OPENEYE_Name (2~{S})-2-amino-3-sulfooxy-propanoic acid

SMILES C(=O)(C(COS(=O)(=O)O)N)O

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

InChI 1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOOSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;

Duplicates DB03497_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.sdf

Formula	C₃H₇NO₆S
MW	185.15
InChIKey	LFZGUGJDVUUGLK-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.03
logP	-0.0012
PSA	135.3
MR	32.635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.03303
PM7_Total_Energy_ev	-2597.9138
PM7_Electronic_Energy_ev	-11978.54755
PM7_Dipole_Debye	3.54125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	179.35
PM7_COSMO_Volue_cubic_ang	182.27
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-5.6275
PM7_Electronigativity_ev	5.6275
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	3.0553551616015437
OPENEYE_Name	(2~{S})-2-amino-3-sulfooxy-propanoic acid
SMILES	C(=O)(C(COS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](COS(=O)(=O)O)N
InChI	1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOOSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;
Duplicates	DB03497_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p0.sdf