CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04513_p0 (4818)

Formula C₁₆H₂₁ClN₂O₂S

MW 340.87

InChIKey IDEHCMNLNCJQST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.4626

PSA 80.57

MR 91.5961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.30347

PM7_Total_Energy_ev -3655.36771

PM7_Electronic_Energy_ev -29158.4959

PM7_Dipole_Debye 4.09053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 311.58

PM7_COSMO_Volue_cubic_ang 402.92

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.3955

PM7_Electronigativity_ev 5.3955

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.747125788389754

OPENEYE_Name ~{N}-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide

SMILES c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN

Canonical_SMILES NCCCCCCNS(=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

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

AuxInfo 1/0/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)/CRV:22.6/rA:43nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5977,-5.2467,0;-1.7316,-4.747,0;-3.4639,-5.7464,0;-.8654,-4.2472,0;-4.3301,-6.2461,0;.0008,-3.7475,0;-5.1963,-6.7458,0;.867,-3.2478,0;1.8673,-2.2481,0;-.1327,-2.2475,0;.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;-2.3479,-5.6798,0;-2.8476,-4.8136,0;-1.9814,-4.3139,0;-1.4817,-5.1801,0;-3.2141,-6.1795,0;-3.7138,-5.3133,0;-1.1152,-3.8141,0;-.6155,-4.6803,0;-4.0803,-6.6792,0;-4.58,-5.813,0;-.249,-3.3144,0;.2507,-4.1806,0;-5.1965,-7.2458,0;-5.6292,-6.4957,0;1.2999,-3.4979,0;

Duplicates DB04513_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.sdf

Formula	C₁₆H₂₁ClN₂O₂S
MW	340.87
InChIKey	IDEHCMNLNCJQST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.4626
PSA	80.57
MR	91.5961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.30347
PM7_Total_Energy_ev	-3655.36771
PM7_Electronic_Energy_ev	-29158.4959
PM7_Dipole_Debye	4.09053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	311.58
PM7_COSMO_Volue_cubic_ang	402.92
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.3955
PM7_Electronigativity_ev	5.3955
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.747125788389754
OPENEYE_Name	~{N}-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide
SMILES	c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN
Canonical_SMILES	NCCCCCCNS(=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
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
AuxInfo	1/0/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)/CRV:22.6/rA:43nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5977,-5.2467,0;-1.7316,-4.747,0;-3.4639,-5.7464,0;-.8654,-4.2472,0;-4.3301,-6.2461,0;.0008,-3.7475,0;-5.1963,-6.7458,0;.867,-3.2478,0;1.8673,-2.2481,0;-.1327,-2.2475,0;.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;-2.3479,-5.6798,0;-2.8476,-4.8136,0;-1.9814,-4.3139,0;-1.4817,-5.1801,0;-3.2141,-6.1795,0;-3.7138,-5.3133,0;-1.1152,-3.8141,0;-.6155,-4.6803,0;-4.0803,-6.6792,0;-4.58,-5.813,0;-.249,-3.3144,0;.2507,-4.1806,0;-5.1965,-7.2458,0;-5.6292,-6.4957,0;1.2999,-3.4979,0;
Duplicates	DB04513_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04513_p0.sdf