CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02735_p0 (3008)

Formula C₃H₇NO₇S

MW 201.15

InChIKey MNJOBAOHZQQXIK-HMUXFHCVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.89

logP -0.6828

PSA 155.53

MR 33.7968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.73421

PM7_Total_Energy_ev -2893.20008

PM7_Electronic_Energy_ev -14052.95829

PM7_Dipole_Debye 2.12615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.778

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 185.51

PM7_COSMO_Volue_cubic_ang 192.18

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 10.778

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -5.718

PM7_Electronigativity_ev 5.718

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 3.230783003952569

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

SMILES C(=O)(C(C(O)OS(=O)(=O)O)N)O

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

InChI 1/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/f/h5,8H

InChI_3D 1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,8,9,6,7,10,11,12/E:(5,6)(8,9,10)/F:2,1,3,4,8,5,9,10,6,7,11,12/E:(9,10)/CRV:12.6/rA:19cCCCNOOOOOOOSHHHHHHH/rB:s1;s2;s2;d1;;;s1;s3;;s3;d6d7s10s11;s2;s3;s4;s4;s8;s9;s10;/rC:;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.5,.866,0;1.2321,-1.866,0;-1.134,-3.9641,0;-.134,-2.2321,0;-.634,-3.0981,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.2321,-2.366,0;-1.634,-3.9641,0;

Duplicates DB02735_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.sdf

Formula	C₃H₇NO₇S
MW	201.15
InChIKey	MNJOBAOHZQQXIK-HMUXFHCVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.89
logP	-0.6828
PSA	155.53
MR	33.7968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.73421
PM7_Total_Energy_ev	-2893.20008
PM7_Electronic_Energy_ev	-14052.95829
PM7_Dipole_Debye	2.12615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.778
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	185.51
PM7_COSMO_Volue_cubic_ang	192.18
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	10.778
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-5.718
PM7_Electronigativity_ev	5.718
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	3.230783003952569
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-3-sulfooxy-propanoic acid
SMILES	C(=O)(C(C(O)OS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@H](OS(=O)(=O)O)O)N
InChI	1/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/f/h5,8H
InChI_3D	1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,8,9,6,7,10,11,12/E:(5,6)(8,9,10)/F:2,1,3,4,8,5,9,10,6,7,11,12/E:(9,10)/CRV:12.6/rA:19cCCCNOOOOOOOSHHHHHHH/rB:s1;s2;s2;d1;;;s1;s3;;s3;d6d7s10s11;s2;s3;s4;s4;s8;s9;s10;/rC:;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;.2321,-3.5981,0;-.5,.866,0;1.2321,-1.866,0;-1.134,-3.9641,0;-.134,-2.2321,0;-.634,-3.0981,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.2321,-2.366,0;-1.634,-3.9641,0;
Duplicates	DB02735_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p0.sdf