CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03814_p7 (4102)

Formula C₆H₁₃NO₄S

MW 195.23

InChIKey SXGZJKUKBWWHRA-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP 0.4393

PSA 76.42

MR 48.2365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.12006

PM7_Total_Energy_ev -2454.68251

PM7_Electronic_Energy_ev -13073.97423

PM7_Dipole_Debye 18.82234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 206.09

PM7_COSMO_Volue_cubic_ang 214.15

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.3645441782586296

OPENEYE_Name 2-morpholin-4-ium-4-ylethanesulfonate

SMILES C1COCC[NH+]1CCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CC[NH+]1CCOCC1

InChI 1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H

InChI_3D 1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p+1

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,11,10,12/E:(1,2)(4,5)(8,9,10)/F:m/E:m/CRV:12.6/rA:25nCCCCCCN+OOOO-SHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;s3s4;;s6d8d9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;4.0418,-2.7305,0;2.5085,-4.0145,0;.8675,1.5129,0;3.9172,-4.1392,0;3.2752,-3.3725,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates DB03814_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.sdf

Formula	C₆H₁₃NO₄S
MW	195.23
InChIKey	SXGZJKUKBWWHRA-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	0.4393
PSA	76.42
MR	48.2365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.12006
PM7_Total_Energy_ev	-2454.68251
PM7_Electronic_Energy_ev	-13073.97423
PM7_Dipole_Debye	18.82234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	206.09
PM7_COSMO_Volue_cubic_ang	214.15
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.3645441782586296
OPENEYE_Name	2-morpholin-4-ium-4-ylethanesulfonate
SMILES	C1COCC[NH+]1CCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CC[NH+]1CCOCC1
InChI	1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H
InChI_3D	1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p+1
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,11,10,12/E:(1,2)(4,5)(8,9,10)/F:m/E:m/CRV:12.6/rA:25nCCCCCCN+OOOO-SHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;s3s4;;s6d8d9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;4.0418,-2.7305,0;2.5085,-4.0145,0;.8675,1.5129,0;3.9172,-4.1392,0;3.2752,-3.3725,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	DB03814_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03814_p7.sdf