CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16872_p7 (13170)

Formula C₈H₁₈N₂O₄S

MW 238.3

InChIKey JKMHFZQWWAIEOD-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -0.3451

PSA 90.66

MR 64.7383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.58339

PM7_Total_Energy_ev -2954.01344

PM7_Electronic_Energy_ev -17750.6603

PM7_Dipole_Debye 19.71412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 257.99

PM7_COSMO_Volue_cubic_ang 274.91

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.115569425185932

OPENEYE_Name 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate

SMILES C1C[NH+](CCN1CCO)CCS(=O)(=O)[O-]

Canonical_SMILES OCCN1CC[NH+](CC1)CCS(=O)(=O)O

InChI 1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h10H

InChI_3D 1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:33nCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;s7;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s10;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.3134,3.7364,0;-.7838,5.0249,0;.8674,-3.4976,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3004,-3.7476,0;1.1895,1.895,0;

Duplicates DB16872_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.sdf

Formula	C₈H₁₈N₂O₄S
MW	238.3
InChIKey	JKMHFZQWWAIEOD-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-0.3451
PSA	90.66
MR	64.7383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.58339
PM7_Total_Energy_ev	-2954.01344
PM7_Electronic_Energy_ev	-17750.6603
PM7_Dipole_Debye	19.71412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	257.99
PM7_COSMO_Volue_cubic_ang	274.91
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.115569425185932
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
SMILES	C1C[NH+](CCN1CCO)CCS(=O)(=O)[O-]
Canonical_SMILES	OCCN1CC[NH+](CC1)CCS(=O)(=O)O
InChI	1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h10H
InChI_3D	1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:33nCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;s7;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s10;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.3134,3.7364,0;-.7838,5.0249,0;.8674,-3.4976,0;-2.1928,5.1454,0;-1.5486,4.3806,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3004,-3.7476,0;1.1895,1.895,0;
Duplicates	DB16872_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p7.sdf