CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42298_p7 (13111)

Formula C₉H₂₀N₂O₄S

MW 252.33

InChIKey OWXMKDGYPWMGEB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

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 -3.17

logP 0.045

PSA 90.66

MR 69.5453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.38437

PM7_Total_Energy_ev -3103.62774

PM7_Electronic_Energy_ev -20841.20427

PM7_Dipole_Debye 19.43501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 253.96

PM7_COSMO_Volue_cubic_ang 292.41

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.712527301927195

OPENEYE_Name 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propane-1-sulfonate

SMILES C1C[NH+](CCN1CCCS(=O)(=O)[O-])CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)CCCS(=O)(=O)O

InChI 1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h11H

InChI_3D 1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/p+1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,11,14,12,13,15,16/E:(3,4)(5,6)(13,14,15)/F:m/E:m/CRV:16.6/rA:36nCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;s5;s1s2s6;s3s4s7;;;s8;;s9d12d13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,-4.4976,0;-.1326,-4.4976,0;-1.5486,4.3806,0;.8674,-5.4976,0;.8674,-4.4976,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3674,-3.4976,0;.3674,-3.4976,0;-2.0408,4.2928,0;1.1895,1.895,0;

Duplicates ChEBI42298_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.sdf

Formula	C₉H₂₀N₂O₄S
MW	252.33
InChIKey	OWXMKDGYPWMGEB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
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	-3.17
logP	0.045
PSA	90.66
MR	69.5453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.38437
PM7_Total_Energy_ev	-3103.62774
PM7_Electronic_Energy_ev	-20841.20427
PM7_Dipole_Debye	19.43501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	253.96
PM7_COSMO_Volue_cubic_ang	292.41
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.712527301927195
OPENEYE_Name	3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propane-1-sulfonate
SMILES	C1C[NH+](CCN1CCCS(=O)(=O)[O-])CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)CCCS(=O)(=O)O
InChI	1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h11H
InChI_3D	1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/p+1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,11,14,12,13,15,16/E:(3,4)(5,6)(13,14,15)/F:m/E:m/CRV:16.6/rA:36nCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;s5;s1s2s6;s3s4s7;;;s8;;s9d12d13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,-4.4976,0;-.1326,-4.4976,0;-1.5486,4.3806,0;.8674,-5.4976,0;.8674,-4.4976,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3674,-3.4976,0;.3674,-3.4976,0;-2.0408,4.2928,0;1.1895,1.895,0;
Duplicates	ChEBI42298_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p7.sdf