CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03661_p0 (3947)

Formula C₃H₇NO₅S

MW 169.15

InChIKey XVOYSCVBGLVSOL-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.44

logP 0.0672

PSA 126.07

MR 31.55

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.36773

PM7_Total_Energy_ev -2302.87507

PM7_Electronic_Energy_ev -10348.99696

PM7_Dipole_Debye 1.9579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 166.06

PM7_COSMO_Volue_cubic_ang 169.13

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 10.811

PM7_Global_Hardness_ev 5.4055

PM7_Global_Softness_ev 0.18499676255665526

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.351375

PM7_Electrophilicity_ev 2.5987697946535935

OPENEYE_Name (2~{R})-2-amino-3-sulfo-propanoic acid

SMILES C(=O)(C(CS(=O)(=O)O)N)O

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

InChI 1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H7NO5S/c4-2(3(5)6)1-10(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/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10/E:(8,9)/CRV:10.6/rA:17cCCCNOOOOOSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2d6d7s9;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;.7321,-2.7321,0;-.5,.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;

Duplicates DB03661_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.sdf

Formula	C₃H₇NO₅S
MW	169.15
InChIKey	XVOYSCVBGLVSOL-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.44
logP	0.0672
PSA	126.07
MR	31.55
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.36773
PM7_Total_Energy_ev	-2302.87507
PM7_Electronic_Energy_ev	-10348.99696
PM7_Dipole_Debye	1.9579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	166.06
PM7_COSMO_Volue_cubic_ang	169.13
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	10.811
PM7_Global_Hardness_ev	5.4055
PM7_Global_Softness_ev	0.18499676255665526
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.351375
PM7_Electrophilicity_ev	2.5987697946535935
OPENEYE_Name	(2~{R})-2-amino-3-sulfo-propanoic acid
SMILES	C(=O)(C(CS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CS(=O)(=O)O)N
InChI	1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H7NO5S/c4-2(3(5)6)1-10(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/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10/E:(8,9)/CRV:10.6/rA:17cCCCNOOOOOSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2d6d7s9;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;.7321,-2.7321,0;-.5,.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;
Duplicates	DB03661_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p0.sdf