CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192639_p0 (2535047)

Formula C₂₂H₂₈N₄O₄S₂

MW 476.61

InChIKey SHCZNRIAHSPXEX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

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 4.98

logP 5.8213

PSA 139.8

MR 125.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.10109

PM7_Total_Energy_ev -5359.45435

PM7_Electronic_Energy_ev -49363.06226

PM7_Dipole_Debye 5.89929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 445.1

PM7_COSMO_Volue_cubic_ang 567.67

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.366513134796238

OPENEYE_Name methyl ~{N}-[4-[4-[(2-~{tert}-butylimidazol-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)C

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

InChI 1/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)

AuxInfo 1/1/N:14,15,16,17,18,21,20,3,4,1,2,5,6,19,8,7,12,9,10,11,13,22,23,24,26,25,27,28,29,30,31,32/E:(2,3,4)(8,9)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;;s8;s12;s14s20;s11s15s16s17;s5d11;s9d12;s6s11s19;s13;d13;;;s13s18;s10s12;s10s26d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/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;1.9568,2.2111,0;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;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;3.0481,.4621,0;2.0966,.1543,0;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;-3.0311,5.793,0;

Duplicates CHEMBL5192639_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.sdf

Formula	C₂₂H₂₈N₄O₄S₂
MW	476.61
InChIKey	SHCZNRIAHSPXEX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
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	4.98
logP	5.8213
PSA	139.8
MR	125.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.10109
PM7_Total_Energy_ev	-5359.45435
PM7_Electronic_Energy_ev	-49363.06226
PM7_Dipole_Debye	5.89929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	445.1
PM7_COSMO_Volue_cubic_ang	567.67
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.366513134796238
OPENEYE_Name	methyl ~{N}-[4-[4-[(2-~{tert}-butylimidazol-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)C
Canonical_SMILES	CCCc1nc(c(s1)S(=O)(=O)NC(=O)OC)c1ccc(cc1)Cn1ccnc1C(C)(C)C
InChI	1/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)
AuxInfo	1/1/N:14,15,16,17,18,21,20,3,4,1,2,5,6,19,8,7,12,9,10,11,13,22,23,24,26,25,27,28,29,30,31,32/E:(2,3,4)(8,9)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;;s8;s12;s14s20;s11s15s16s17;s5d11;s9d12;s6s11s19;s13;d13;;;s13s18;s10s12;s10s26d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/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;1.9568,2.2111,0;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;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;3.0481,.4621,0;2.0966,.1543,0;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;-3.0311,5.793,0;
Duplicates	CHEMBL5192639_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192639_p0.sdf