CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08631_p7 (8248)

Formula C₁₅H₁₆ClN₂O₂S

MW 323.82

InChIKey UVSIFVBCHJEYJP-JAIRZYHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.4833

PSA 71.16

MR 88.8701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.46505

PM7_Total_Energy_ev -3458.0153

PM7_Electronic_Energy_ev -25238.00925

PM7_Dipole_Debye 20.32946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.71

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 301.75

PM7_COSMO_Volue_cubic_ang 356.87

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 11.71

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -7.939

PM7_Electronigativity_ev 7.939

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 8.356897507292496

OPENEYE_Name ~{N}-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide

SMILES c1cc(cc2c1CC[NH2+]C2)S(=O)(=O)Nc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2

InChI 1/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2/p+1/fC15H16ClN2O2S/h17H/q+1

InChI_3D 1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2/p+1

AuxInfo 1/1/N:1,5,6,2,3,4,13,15,7,14,8,9,12,10,11,21,16,17,18,19,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:37nCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s8;s9;s13;s14s15;s10;;;s11s17d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s16;/rC:.8707,-.4993,0;-2.6092,4.2487,0;-.8742,4.2538,0;;-2.6121,5.2539,0;-.8771,5.259,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-1.7402,3.7538,0;0,1.0089,0;-1.7461,5.7642,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;-1.7491,6.7641,0;.8712,-.9993,0;-3.0411,3.9968,0;-.4408,4.0045,0;-.4326,-.2506,0;-3.0466,5.5013,0;-.4441,5.509,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;-2.1673,1.7525,0;3.9768,.9121,0;

Duplicates DB08631_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.sdf

Formula	C₁₅H₁₆ClN₂O₂S
MW	323.82
InChIKey	UVSIFVBCHJEYJP-JAIRZYHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.4833
PSA	71.16
MR	88.8701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.46505
PM7_Total_Energy_ev	-3458.0153
PM7_Electronic_Energy_ev	-25238.00925
PM7_Dipole_Debye	20.32946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.71
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	301.75
PM7_COSMO_Volue_cubic_ang	356.87
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	11.71
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-7.939
PM7_Electronigativity_ev	7.939
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	8.356897507292496
OPENEYE_Name	~{N}-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide
SMILES	c1cc(cc2c1CC[NH2+]C2)S(=O)(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2
InChI	1/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2/p+1/fC15H16ClN2O2S/h17H/q+1
InChI_3D	1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2/p+1
AuxInfo	1/1/N:1,5,6,2,3,4,13,15,7,14,8,9,12,10,11,21,16,17,18,19,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:37nCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s7d8;s2d3;s4d7;s5d6;s8;s9;s13;s14s15;s10;;;s11s17d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s16;/rC:.8707,-.4993,0;-2.6092,4.2487,0;-.8742,4.2538,0;;-2.6121,5.2539,0;-.8771,5.259,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-1.7402,3.7538,0;0,1.0089,0;-1.7461,5.7642,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;-1.7491,6.7641,0;.8712,-.9993,0;-3.0411,3.9968,0;-.4408,4.0045,0;-.4326,-.2506,0;-3.0466,5.5013,0;-.4441,5.509,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;-2.1673,1.7525,0;3.9768,.9121,0;
Duplicates	DB08631_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08631_p7.sdf