CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193845_p0 (2536399)

Formula C₂₄H₃₂N₄O₄S₂

MW 504.66

InChIKey UNDGXWYNAHMYMG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 5

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 2

XLogP3 0

XLogP 5.87

logP 6.8175

PSA 139.8

MR 135.042

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.02405

PM7_Total_Energy_ev -5659.57554

PM7_Electronic_Energy_ev -56253.91361

PM7_Dipole_Debye 4.22361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 455.91

PM7_COSMO_Volue_cubic_ang 618.65

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 3.3648615733267104

OPENEYE_Name butyl ~{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)OCCCC)Cn3ccnc3C(C)C

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

InChI 1/C24H32N4O4S2/c1-5-7-15-32-24(29)27-34(30,31)23-21(26-20(33-23)8-6-2)19-11-9-18(10-12-19)16-28-14-13-25-22(28)17(3)4/h9-14,17H,5-8,15-16H2,1-4H3,(H,27,29)/f/h27H

InChI_3D 1S/C24H32N4O4S2/c1-5-7-15-32-24(29)27-34(30,31)23-21(26-20(33-23)8-6-2)19-11-9-18(10-12-19)16-28-14-13-25-22(28)17(3)4/h9-14,17H,5-8,15-16H2,1-4H3,(H,27,29)

AuxInfo 1/1/N:15,14,16,17,21,20,22,19,3,4,1,2,5,6,23,18,24,8,7,12,9,11,10,13,25,26,28,27,29,30,31,32,33,34/E:(3,4)(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;s8;s12;s14s19;s15;s21;s22;s11s16s17;s5d11;s9d12;s6s11s18;s13;d13;;;s13s23;s10s12;s10s28d30d31;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;s21;s22;s22;s23;s23;s24;s28;/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;-7.4482,6.4798,0;2.5723,.3082,0;3.216,1.5674,0;.4992,2.5426,0;1.578,8.9063,0;2.1645,9.7162,0;-6.7815,7.2251,0;-6.1147,7.9704,0;-5.3694,7.3037,0;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;-7.0755,6.1464,0;-7.8208,6.8132,0;-7.7815,6.1071,0;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;.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;-7.1541,7.5585,0;-6.4088,6.8918,0;-6.4874,8.3038,0;-5.7814,8.3431,0;-5.0361,7.6764,0;-5.7028,6.931,0;2.1107,1.7354,0;-3.0311,5.793,0;

Duplicates CHEMBL5193845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.sdf

Formula	C₂₄H₃₂N₄O₄S₂
MW	504.66
InChIKey	UNDGXWYNAHMYMG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	5
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	2
XLogP3	0
XLogP	5.87
logP	6.8175
PSA	139.8
MR	135.042
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.02405
PM7_Total_Energy_ev	-5659.57554
PM7_Electronic_Energy_ev	-56253.91361
PM7_Dipole_Debye	4.22361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	455.91
PM7_COSMO_Volue_cubic_ang	618.65
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	3.3648615733267104
OPENEYE_Name	butyl ~{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)OCCCC)Cn3ccnc3C(C)C
Canonical_SMILES	CCCc1nc(c(s1)S(=O)(=O)NC(=O)OCCCC)c1ccc(cc1)Cn1ccnc1C(C)C
InChI	1/C24H32N4O4S2/c1-5-7-15-32-24(29)27-34(30,31)23-21(26-20(33-23)8-6-2)19-11-9-18(10-12-19)16-28-14-13-25-22(28)17(3)4/h9-14,17H,5-8,15-16H2,1-4H3,(H,27,29)/f/h27H
InChI_3D	1S/C24H32N4O4S2/c1-5-7-15-32-24(29)27-34(30,31)23-21(26-20(33-23)8-6-2)19-11-9-18(10-12-19)16-28-14-13-25-22(28)17(3)4/h9-14,17H,5-8,15-16H2,1-4H3,(H,27,29)
AuxInfo	1/1/N:15,14,16,17,21,20,22,19,3,4,1,2,5,6,23,18,24,8,7,12,9,11,10,13,25,26,28,27,29,30,31,32,33,34/E:(3,4)(9,10)(11,12)(30,31)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;;s8;s12;s14s19;s15;s21;s22;s11s16s17;s5d11;s9d12;s6s11s18;s13;d13;;;s13s23;s10s12;s10s28d30d31;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;s21;s22;s22;s23;s23;s24;s28;/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;-7.4482,6.4798,0;2.5723,.3082,0;3.216,1.5674,0;.4992,2.5426,0;1.578,8.9063,0;2.1645,9.7162,0;-6.7815,7.2251,0;-6.1147,7.9704,0;-5.3694,7.3037,0;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;-7.0755,6.1464,0;-7.8208,6.8132,0;-7.7815,6.1071,0;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;.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;-7.1541,7.5585,0;-6.4088,6.8918,0;-6.4874,8.3038,0;-5.7814,8.3431,0;-5.0361,7.6764,0;-5.7028,6.931,0;2.1107,1.7354,0;-3.0311,5.793,0;
Duplicates	CHEMBL5193845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193845_p0.sdf