CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04513_p7 (4819)

Formula C₁₆H₂₂ClN₂O₂S

MW 341.88

InChIKey IDEHCMNLNCJQST-XEXSTKGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.0455

PSA 82.19

MR 92.8538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.70556

PM7_Total_Energy_ev -3662.30801

PM7_Electronic_Energy_ev -29634.64635

PM7_Dipole_Debye 20.4889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.993

PM7_LUMO_Energy_ev -4.177

PM7_COSMO_Area_square_ang 310.79

PM7_COSMO_Volue_cubic_ang 401.75

PM7_Electron_Affinity_ev 4.177

PM7_Ionization_Energy_ev 11.993

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -8.085

PM7_Electronigativity_ev 8.085

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 8.363258060388945

OPENEYE_Name 6-[(5-chloro-1-naphthyl)sulfonylamino]hexylammonium

SMILES c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl

InChI 1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2/p+1/fC16H22ClN2O2S/h18H/q+1

InChI_3D 1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2/p+1

AuxInfo 1/1/N:11,12,13,14,2,1,3,4,6,5,15,16,8,7,10,9,22,17,18,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:44nCCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;s11;s11;s12;s13;s14;s15;s16;;;s9s18d19d20;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s17;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;4.3305,-5.2489,0;3.4646,-4.7486,0;5.1963,-5.7492,0;2.5987,-4.2484,0;6.0622,-6.2495,0;1.7329,-3.7481,0;6.9281,-6.7498,0;.867,-3.2478,0;-.1327,-2.2475,0;1.8673,-2.2481,0;.8673,-2.2478,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;4.0803,-5.6819,0;4.5806,-4.816,0;3.7147,-4.3157,0;3.2145,-5.1816,0;4.9462,-6.1821,0;5.4465,-5.3163,0;2.8489,-3.8154,0;2.3486,-4.6813,0;5.8121,-6.6824,0;6.3123,-5.8166,0;1.983,-3.3151,0;1.4827,-4.181,0;6.6779,-7.1827,0;7.1782,-6.3168,0;.4339,-3.4977,0;7.361,-6.9999,0;

Duplicates DB04513_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.sdf

Formula	C₁₆H₂₂ClN₂O₂S
MW	341.88
InChIKey	IDEHCMNLNCJQST-XEXSTKGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.0455
PSA	82.19
MR	92.8538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.70556
PM7_Total_Energy_ev	-3662.30801
PM7_Electronic_Energy_ev	-29634.64635
PM7_Dipole_Debye	20.4889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.993
PM7_LUMO_Energy_ev	-4.177
PM7_COSMO_Area_square_ang	310.79
PM7_COSMO_Volue_cubic_ang	401.75
PM7_Electron_Affinity_ev	4.177
PM7_Ionization_Energy_ev	11.993
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-8.085
PM7_Electronigativity_ev	8.085
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	8.363258060388945
OPENEYE_Name	6-[(5-chloro-1-naphthyl)sulfonylamino]hexylammonium
SMILES	c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
InChI	1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2/p+1/fC16H22ClN2O2S/h18H/q+1
InChI_3D	1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2/p+1
AuxInfo	1/1/N:11,12,13,14,2,1,3,4,6,5,15,16,8,7,10,9,22,17,18,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:44nCCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;s11;s11;s12;s13;s14;s15;s16;;;s9s18d19d20;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s17;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;4.3305,-5.2489,0;3.4646,-4.7486,0;5.1963,-5.7492,0;2.5987,-4.2484,0;6.0622,-6.2495,0;1.7329,-3.7481,0;6.9281,-6.7498,0;.867,-3.2478,0;-.1327,-2.2475,0;1.8673,-2.2481,0;.8673,-2.2478,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;4.0803,-5.6819,0;4.5806,-4.816,0;3.7147,-4.3157,0;3.2145,-5.1816,0;4.9462,-6.1821,0;5.4465,-5.3163,0;2.8489,-3.8154,0;2.3486,-4.6813,0;5.8121,-6.6824,0;6.3123,-5.8166,0;1.983,-3.3151,0;1.4827,-4.181,0;6.6779,-7.1827,0;7.1782,-6.3168,0;.4339,-3.4977,0;7.361,-6.9999,0;
Duplicates	DB04513_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p7.sdf