CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07947_p0 (7456)

Formula C₂₀H₂₂ClN₃O₃S

MW 419.93

InChIKey AUHWQSZMVMMRLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.8355

PSA 88.7

MR 110.25

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.61123

PM7_Total_Energy_ev -4640.30612

PM7_Electronic_Energy_ev -34904.03346

PM7_Dipole_Debye 5.37831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 433.77

PM7_COSMO_Volue_cubic_ang 481.43

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 3.8796142576889

OPENEYE_Name ~{N}-[2-[2-[(4-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2

InChI 1/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

InChI_3D 1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,9,17,18,19,20,10,16,13,11,15,12,14,28,22,21,23,24,25,26,27/E:(4,5)(6,7)(25,26)/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;s13;;s17;;s19;s9d10;s17s19;s18;;;s16s20;s14s23d24d25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-.8495,-10.2486,0;-2.5845,-10.2505,0;;-.8484,-11.2538,0;-2.5834,-11.2557,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7175,-9.7521,0;.8707,-.4993,0;-1.7153,-11.7625,0;-1.7186,-8.7521,0;-.8573,-4.2511,0;.0081,-3.7502,0;-1.7218,-5.7521,0;-1.7207,-6.7521,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.7196,-7.7521,0;.8726,-2.2493,0;-1.7143,-12.7625,0;-.4338,1.2576,0;.8707,2.0185,0;-.4171,-9.9976,0;-3.0174,-10.0003,0;-.4326,-.2506,0;-.4144,-11.5021,0;-3.0169,-11.5049,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.2186,-8.7526,0;-1.2186,-8.7515,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-2.2218,-5.7526,0;-1.2218,-5.7515,0;-1.2207,-6.7515,0;-2.2207,-6.7526,0;-2.1561,-4.5025,0;1.3069,-3.4988,0;

Duplicates DB07947_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.sdf

Formula	C₂₀H₂₂ClN₃O₃S
MW	419.93
InChIKey	AUHWQSZMVMMRLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.8355
PSA	88.7
MR	110.25
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.61123
PM7_Total_Energy_ev	-4640.30612
PM7_Electronic_Energy_ev	-34904.03346
PM7_Dipole_Debye	5.37831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	433.77
PM7_COSMO_Volue_cubic_ang	481.43
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	3.8796142576889
OPENEYE_Name	~{N}-[2-[2-[(4-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2
InChI	1/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChI_3D	1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,9,17,18,19,20,10,16,13,11,15,12,14,28,22,21,23,24,25,26,27/E:(4,5)(6,7)(25,26)/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;s13;;s17;;s19;s9d10;s17s19;s18;;;s16s20;s14s23d24d25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-.8495,-10.2486,0;-2.5845,-10.2505,0;;-.8484,-11.2538,0;-2.5834,-11.2557,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7175,-9.7521,0;.8707,-.4993,0;-1.7153,-11.7625,0;-1.7186,-8.7521,0;-.8573,-4.2511,0;.0081,-3.7502,0;-1.7218,-5.7521,0;-1.7207,-6.7521,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.7196,-7.7521,0;.8726,-2.2493,0;-1.7143,-12.7625,0;-.4338,1.2576,0;.8707,2.0185,0;-.4171,-9.9976,0;-3.0174,-10.0003,0;-.4326,-.2506,0;-.4144,-11.5021,0;-3.0169,-11.5049,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.2186,-8.7526,0;-1.2186,-8.7515,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-2.2218,-5.7526,0;-1.2218,-5.7515,0;-1.2207,-6.7515,0;-2.2207,-6.7526,0;-2.1561,-4.5025,0;1.3069,-3.4988,0;
Duplicates	DB07947_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p0.sdf