CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02219_p0 (2473)

Formula C₉H₁₉NO₃S

MW 221.31

InChIKey PJWWRFATQTVXHA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.6583

PSA 74.78

MR 56.6005

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.29848

PM7_Total_Energy_ev -2611.63276

PM7_Electronic_Energy_ev -15427.64813

PM7_Dipole_Debye 4.27402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 255.24

PM7_COSMO_Volue_cubic_ang 268.87

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 1.8988504413878053

OPENEYE_Name 3-(cyclohexylamino)propane-1-sulfonic acid

SMILES C1CCC(CC1)NCCCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCCNC1CCCCC1

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/h11H

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)

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:1,2,3,7,4,5,8,9,6,10,13,11,12,14/E:(2,3)(5,6)(12,13)/CRV:14.6/rA:33nCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4472,5.2295,0;-.7873,4.2891,0;-.107,6.1699,0;-1.1275,3.3488,0;1.1735,6.77,0;-.7072,7.4504,0;.5733,8.0506,0;.2332,7.1102,0;.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;.023,5.0594,0;-.9174,5.3996,0;-1.2575,4.4592,0;-.3172,4.119,0;.3632,5.9998,0;-.5772,6.3399,0;-1.6197,3.261,0;1.0656,8.1384,0;

Duplicates DB02219_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.sdf

Formula	C₉H₁₉NO₃S
MW	221.31
InChIKey	PJWWRFATQTVXHA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.6583
PSA	74.78
MR	56.6005
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.29848
PM7_Total_Energy_ev	-2611.63276
PM7_Electronic_Energy_ev	-15427.64813
PM7_Dipole_Debye	4.27402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	255.24
PM7_COSMO_Volue_cubic_ang	268.87
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	1.8988504413878053
OPENEYE_Name	3-(cyclohexylamino)propane-1-sulfonic acid
SMILES	C1CCC(CC1)NCCCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCCNC1CCCCC1
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/h11H
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)
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:1,2,3,7,4,5,8,9,6,10,13,11,12,14/E:(2,3)(5,6)(12,13)/CRV:14.6/rA:33nCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4472,5.2295,0;-.7873,4.2891,0;-.107,6.1699,0;-1.1275,3.3488,0;1.1735,6.77,0;-.7072,7.4504,0;.5733,8.0506,0;.2332,7.1102,0;.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;.023,5.0594,0;-.9174,5.3996,0;-1.2575,4.4592,0;-.3172,4.119,0;.3632,5.9998,0;-.5772,6.3399,0;-1.6197,3.261,0;1.0656,8.1384,0;
Duplicates	DB02219_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02219_p0.sdf