CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02219_p7 (2474)

Formula C₉H₁₉NO₃S

MW 221.31

InChIKey PJWWRFATQTVXHA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.2412

PSA 79.36

MR 57.8582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.35267

PM7_Total_Energy_ev -2609.54399

PM7_Electronic_Energy_ev -15595.25414

PM7_Dipole_Debye 26.12421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 252.56

PM7_COSMO_Volue_cubic_ang 267.86

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 3.130314022268615

OPENEYE_Name 3-(cyclohexylammonio)propane-1-sulfonate

SMILES C1CCC(CC1)[NH2+]CCCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCC[NH2+]C1CCCCC1

InChI 1/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)/f/h10H

InChI_3D 1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)/p+1

AuxInfo 1/1/N:1,2,3,7,4,5,8,9,6,10,11,12,13,14/E:(2,3)(5,6)(11,12,13)/F:m/E:m/CRV:14.6/rA:33nCCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s7;s6s8;;;;s9d11d12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-4.349,7.1727,0;-3.7047,6.4079,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-1.5099,3.0266,0;-.7451,3.6709,0;

Duplicates DB02219_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.sdf

Formula	C₉H₁₉NO₃S
MW	221.31
InChIKey	PJWWRFATQTVXHA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.2412
PSA	79.36
MR	57.8582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.35267
PM7_Total_Energy_ev	-2609.54399
PM7_Electronic_Energy_ev	-15595.25414
PM7_Dipole_Debye	26.12421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	252.56
PM7_COSMO_Volue_cubic_ang	267.86
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	3.130314022268615
OPENEYE_Name	3-(cyclohexylammonio)propane-1-sulfonate
SMILES	C1CCC(CC1)[NH2+]CCCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCC[NH2+]C1CCCCC1
InChI	1/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)/f/h10H
InChI_3D	1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)/p+1
AuxInfo	1/1/N:1,2,3,7,4,5,8,9,6,10,11,12,13,14/E:(2,3)(5,6)(11,12,13)/F:m/E:m/CRV:14.6/rA:33nCCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s7;s6s8;;;;s9d11d12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-4.349,7.1727,0;-3.7047,6.4079,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-1.5099,3.0266,0;-.7451,3.6709,0;
Duplicates	DB02219_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p7.sdf