CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194914_p0 (2537569)

Formula C₂₁H₂₆N₄O₄S₂

MW 462.58

InChIKey CWNRWRBMIQGBIN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.6472

PSA 139.8

MR 120.621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.08886

PM7_Total_Energy_ev -5209.54295

PM7_Electronic_Energy_ev -47727.34924

PM7_Dipole_Debye 4.74089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 418.29

PM7_COSMO_Volue_cubic_ang 548.72

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.395158276714021

OPENEYE_Name methyl ~{N}-[4-[4-[(2-isopropylimidazol-1-yl)methyl]phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate

SMILES c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OC)Cn3ccnc3C(C)C

Canonical_SMILES CCCc1nc(c(s1)S(=O)(=O)NC(=O)OC)c1ccc(cc1)Cn1ccnc1C(C)C

InChI 1/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)

AuxInfo 1/1/N:14,15,16,17,20,19,3,4,1,2,5,6,18,21,8,7,12,9,11,10,13,22,23,25,24,26,27,28,29,30,31/E:(2,3)(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;s8;s12;s14s19;s11s15s16;s5d11;s9d12;s6s11s18;s13;d13;;;s13s17;s10s12;s10s25d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;1.3131,.9519,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7511,10.5261,0;2.5723,.3082,0;3.216,1.5674,0;-5.3694,7.3037,0;.4992,2.5426,0;1.578,8.9063,0;2.1645,9.7162,0;2.2646,1.2597,0;1.0014,0,0;1.3015,7.1439,0;.5007,1.5426,0;-2.9288,6.2824,0;-3.4693,7.9279,0;-1.6666,5.6444,0;-2.2908,7.5445,0;-4.6241,6.637,0;-.013,8.0939,0;-1.9787,6.5945,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.3461,10.8194,0;3.156,10.2328,0;3.0444,10.9311,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-5.7028,6.931,0;-5.0361,7.6764,0;-5.7421,7.6371,0;.9992,2.5434,0;-.0008,2.5418,0;1.173,9.1995,0;1.9829,8.613,0;2.5695,9.4229,0;1.7596,10.0095,0;2.1107,1.7354,0;-3.0311,5.793,0;

Duplicates CHEMBL5194914_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.sdf

Formula	C₂₁H₂₆N₄O₄S₂
MW	462.58
InChIKey	CWNRWRBMIQGBIN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.6472
PSA	139.8
MR	120.621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.08886
PM7_Total_Energy_ev	-5209.54295
PM7_Electronic_Energy_ev	-47727.34924
PM7_Dipole_Debye	4.74089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	418.29
PM7_COSMO_Volue_cubic_ang	548.72
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.395158276714021
OPENEYE_Name	methyl ~{N}-[4-[4-[(2-isopropylimidazol-1-yl)methyl]phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OC)Cn3ccnc3C(C)C
Canonical_SMILES	CCCc1nc(c(s1)S(=O)(=O)NC(=O)OC)c1ccc(cc1)Cn1ccnc1C(C)C
InChI	1/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)
AuxInfo	1/1/N:14,15,16,17,20,19,3,4,1,2,5,6,18,21,8,7,12,9,11,10,13,22,23,25,24,26,27,28,29,30,31/E:(2,3)(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;s8;s12;s14s19;s11s15s16;s5d11;s9d12;s6s11s18;s13;d13;;;s13s17;s10s12;s10s25d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;1.3131,.9519,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7511,10.5261,0;2.5723,.3082,0;3.216,1.5674,0;-5.3694,7.3037,0;.4992,2.5426,0;1.578,8.9063,0;2.1645,9.7162,0;2.2646,1.2597,0;1.0014,0,0;1.3015,7.1439,0;.5007,1.5426,0;-2.9288,6.2824,0;-3.4693,7.9279,0;-1.6666,5.6444,0;-2.2908,7.5445,0;-4.6241,6.637,0;-.013,8.0939,0;-1.9787,6.5945,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.3461,10.8194,0;3.156,10.2328,0;3.0444,10.9311,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-5.7028,6.931,0;-5.0361,7.6764,0;-5.7421,7.6371,0;.9992,2.5434,0;-.0008,2.5418,0;1.173,9.1995,0;1.9829,8.613,0;2.5695,9.4229,0;1.7596,10.0095,0;2.1107,1.7354,0;-3.0311,5.793,0;
Duplicates	CHEMBL5194914_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194914_p0.sdf