CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186237 (2528071)

Formula C₂₁H₂₆N₄O₄S₂

MW 462.58

InChIKey FQRMOWOLSKYOQP-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 12

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 0

XLogP3 0

XLogP 4.54

logP 5.6941

PSA 139.8

MR 120.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.03337

PM7_Total_Energy_ev -5209.48857

PM7_Electronic_Energy_ev -46946.46831

PM7_Dipole_Debye 4.78733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 429.32

PM7_COSMO_Volue_cubic_ang 548.25

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.422636964504284

OPENEYE_Name butyl ~{N}-[4-[4-(imidazol-1-ylmethyl)phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate

SMILES c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OCCCC)Cn3ccnc3

Canonical_SMILES CCCc1nc(c(s1)S(=O)(=O)NC(=O)OCCCC)c1ccc(cc1)Cn1cncc1

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

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

AuxInfo 1/1/N:15,14,19,18,20,17,3,4,1,2,5,6,21,16,7,9,8,12,10,11,13,22,23,25,24,26,27,28,29,30,31/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;d10;;;;;s9;s12;s14s17;s15;s19;s20;s5d7;s10d12;s6s7s16;s13;d13;;;s13s21;s11s12;s11s25d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7511,10.5261,0;-7.4482,6.4798,0;.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;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;1.7888,1.1058,0;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;.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;-3.0311,5.793,0;

Duplicates CHEMBL5186237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.sdf

Formula	C₂₁H₂₆N₄O₄S₂
MW	462.58
InChIKey	FQRMOWOLSKYOQP-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	12
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	0
XLogP3	0
XLogP	4.54
logP	5.6941
PSA	139.8
MR	120.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.03337
PM7_Total_Energy_ev	-5209.48857
PM7_Electronic_Energy_ev	-46946.46831
PM7_Dipole_Debye	4.78733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	429.32
PM7_COSMO_Volue_cubic_ang	548.25
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.422636964504284
OPENEYE_Name	butyl ~{N}-[4-[4-(imidazol-1-ylmethyl)phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OCCCC)Cn3ccnc3
Canonical_SMILES	CCCc1nc(c(s1)S(=O)(=O)NC(=O)OCCCC)c1ccc(cc1)Cn1cncc1
InChI	1/C21H26N4O4S2/c1-3-5-13-29-21(26)24-31(27,28)20-19(23-18(30-20)6-4-2)17-9-7-16(8-10-17)14-25-12-11-22-15-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H26N4O4S2/c1-3-5-13-29-21(26)24-31(27,28)20-19(23-18(30-20)6-4-2)17-9-7-16(8-10-17)14-25-12-11-22-15-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:15,14,19,18,20,17,3,4,1,2,5,6,21,16,7,9,8,12,10,11,13,22,23,25,24,26,27,28,29,30,31/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;d10;;;;;s9;s12;s14s17;s15;s19;s20;s5d7;s10d12;s6s7s16;s13;d13;;;s13s21;s11s12;s11s25d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3161,7.1406,0;.9914,8.0963,0;-3.6741,6.9491,0;2.7511,10.5261,0;-7.4482,6.4798,0;.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;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;1.7888,1.1058,0;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;.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;-3.0311,5.793,0;
Duplicates	CHEMBL5186237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186237.sdf