CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07947_p7 (7457)

Formula C₂₀H₂₃ClN₃O₃S

MW 420.93

InChIKey AUHWQSZMVMMRLM-HHCZFQHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.4184

PSA 93.28

MR 111.508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.34959

PM7_Total_Energy_ev -4647.72537

PM7_Electronic_Energy_ev -36510.36064

PM7_Dipole_Debye 10.91711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.515

PM7_LUMO_Energy_ev -4.254

PM7_COSMO_Area_square_ang 424.72

PM7_COSMO_Volue_cubic_ang 481.97

PM7_Electron_Affinity_ev 4.254

PM7_Ionization_Energy_ev 11.515

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -7.8845

PM7_Electronigativity_ev 7.8845

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 8.56153976724969

OPENEYE_Name 2-[(4-chlorophenyl)methoxy]ethyl-[2-(5-isoquinolylsulfonylamino)ethyl]ammonium

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]CCOCc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)COCC[NH2+]CCNS(=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/p+1/fC20H23ClN3O3S/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:0,1.0089,0;.8707,1.5185,0;-6.0463,-8.2567,0;-6.9154,-6.7551,0;;-6.9163,-8.7603,0;-7.7854,-7.2586,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.0503,-7.2567,0;.8707,-.4993,0;-7.7903,-8.2638,0;-5.1848,-6.7558,0;-.8573,-4.2511,0;.0081,-3.7502,0;-2.5883,-5.253,0;-3.4538,-5.7539,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-4.3193,-6.2549,0;.8726,-2.2493,0;-8.6558,-8.7647,0;-.4338,1.2576,0;.8707,2.0185,0;-5.6127,-8.5056,0;-6.9152,-6.2551,0;-.4326,-.2506,0;-6.9143,-9.2603,0;-8.218,-7.0078,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.4353,-6.323,0;-4.9343,-7.1885,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-3.2034,-6.1867,0;-3.7043,-5.3212,0;-1.4724,-5.1848,0;1.3069,-3.4988,0;-1.9733,-4.3193,0;

Duplicates DB07947_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.sdf

Formula	C₂₀H₂₃ClN₃O₃S
MW	420.93
InChIKey	AUHWQSZMVMMRLM-HHCZFQHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.4184
PSA	93.28
MR	111.508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.34959
PM7_Total_Energy_ev	-4647.72537
PM7_Electronic_Energy_ev	-36510.36064
PM7_Dipole_Debye	10.91711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.515
PM7_LUMO_Energy_ev	-4.254
PM7_COSMO_Area_square_ang	424.72
PM7_COSMO_Volue_cubic_ang	481.97
PM7_Electron_Affinity_ev	4.254
PM7_Ionization_Energy_ev	11.515
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-7.8845
PM7_Electronigativity_ev	7.8845
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	8.56153976724969
OPENEYE_Name	2-[(4-chlorophenyl)methoxy]ethyl-[2-(5-isoquinolylsulfonylamino)ethyl]ammonium
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]CCOCc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)COCC[NH2+]CCNS(=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/p+1/fC20H23ClN3O3S/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:0,1.0089,0;.8707,1.5185,0;-6.0463,-8.2567,0;-6.9154,-6.7551,0;;-6.9163,-8.7603,0;-7.7854,-7.2586,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.0503,-7.2567,0;.8707,-.4993,0;-7.7903,-8.2638,0;-5.1848,-6.7558,0;-.8573,-4.2511,0;.0081,-3.7502,0;-2.5883,-5.253,0;-3.4538,-5.7539,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-4.3193,-6.2549,0;.8726,-2.2493,0;-8.6558,-8.7647,0;-.4338,1.2576,0;.8707,2.0185,0;-5.6127,-8.5056,0;-6.9152,-6.2551,0;-.4326,-.2506,0;-6.9143,-9.2603,0;-8.218,-7.0078,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.4353,-6.323,0;-4.9343,-7.1885,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-3.2034,-6.1867,0;-3.7043,-5.3212,0;-1.4724,-5.1848,0;1.3069,-3.4988,0;-1.9733,-4.3193,0;
Duplicates	DB07947_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07947_p7.sdf