CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193187 (2535661)

Formula C₂₄H₂₅N₅O₅S

MW 495.55

InChIKey XHHBBJMYKSTGHD-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.6449

PSA 139.92

MR 128.48

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.83221

PM7_Total_Energy_ev -5868.71904

PM7_Electronic_Energy_ev -51941.25698

PM7_Dipole_Debye 5.95033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 480.47

PM7_COSMO_Volue_cubic_ang 556.12

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.9257448496329626

OPENEYE_Name ~{N}-[4-[[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]sulfamoyl]phenyl]acetamide

SMILES c1ccc(cc1)c2ccnc(n2)NC3COC4C3OCC4NS(=O)(=O)c5ccc(cc5)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccccc1

InChI 1/C24H25N5O5S/c1-15(30)26-17-7-9-18(10-8-17)35(31,32)29-21-14-34-22-20(13-33-23(21)22)28-24-25-12-11-19(27-24)16-5-3-2-4-6-16/h2-12,20-23,29H,13-14H2,1H3,(H,26,30)(H,25,27,28)/f/h26,28H

InChI_3D 1S/C24H25N5O5S/c1-15(30)26-17-7-9-18(10-8-17)35(31,32)29-21-14-34-22-20(13-33-23(21)22)28-24-25-12-11-19(27-24)16-5-3-2-4-6-16/h2-12,20-23,29H,13-14H2,1H3,(H,26,30)(H,25,27,28)/t20-,21-,22+,23+/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,18,19,17,12,13,14,15,20,21,22,23,16,25,27,26,28,29,30,31,32,34,33,35/E:(3,4)(5,6)(7,8)(9,10)(31,32)/F:m/E:m/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10s12;;;;;s18;s19;s20;s21s22;s17;s11d16;d15s16;s13s17;s16s20;s21;d17;;;s19s22;s18s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s27;s28;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.6817,9.9651,0;6.5456,8.4605,0;4.8099,9.4646,0;5.6738,7.96,0;;0,1.0051,0;.8674,-1.4976,0;6.5451,9.4605,0;4.8016,8.4595,0;.8674,-.4976,0;1.7348,1.0051,0;8.2771,9.4564,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;9.1443,9.9543,0;.8674,1.5126,0;1.7348,0,0;7.4123,9.9585,0;2.6023,1.5026,0;3.0671,7.4637,0;8.2747,8.4564,0;3.4364,8.8288,0;4.4323,7.0944,0;1.6597,4.908,0;4.0188,4.0621,0;3.9344,7.9616,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;5.6836,10.4651,0;6.9783,8.2101,0;4.3783,9.717,0;5.6741,7.46,0;-.4327,-.2506,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;9.3933,9.5207,0;8.8954,10.3879,0;9.5779,10.2033,0;7.4135,10.4585,0;3.0346,1.2513,0;2.6347,7.7147,0;

Duplicates CHEMBL5193187

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.sdf

Formula	C₂₄H₂₅N₅O₅S
MW	495.55
InChIKey	XHHBBJMYKSTGHD-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.6449
PSA	139.92
MR	128.48
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.83221
PM7_Total_Energy_ev	-5868.71904
PM7_Electronic_Energy_ev	-51941.25698
PM7_Dipole_Debye	5.95033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	480.47
PM7_COSMO_Volue_cubic_ang	556.12
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.9257448496329626
OPENEYE_Name	~{N}-[4-[[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]sulfamoyl]phenyl]acetamide
SMILES	c1ccc(cc1)c2ccnc(n2)NC3COC4C3OCC4NS(=O)(=O)c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccccc1
InChI	1/C24H25N5O5S/c1-15(30)26-17-7-9-18(10-8-17)35(31,32)29-21-14-34-22-20(13-33-23(21)22)28-24-25-12-11-19(27-24)16-5-3-2-4-6-16/h2-12,20-23,29H,13-14H2,1H3,(H,26,30)(H,25,27,28)/f/h26,28H
InChI_3D	1S/C24H25N5O5S/c1-15(30)26-17-7-9-18(10-8-17)35(31,32)29-21-14-34-22-20(13-33-23(21)22)28-24-25-12-11-19(27-24)16-5-3-2-4-6-16/h2-12,20-23,29H,13-14H2,1H3,(H,26,30)(H,25,27,28)/t20-,21-,22+,23+/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,9,10,11,18,19,17,12,13,14,15,20,21,22,23,16,25,27,26,28,29,30,31,32,34,33,35/E:(3,4)(5,6)(7,8)(9,10)(31,32)/F:m/E:m/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10s12;;;;;s18;s19;s20;s21s22;s17;s11d16;d15s16;s13s17;s16s20;s21;d17;;;s19s22;s18s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s27;s28;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.6817,9.9651,0;6.5456,8.4605,0;4.8099,9.4646,0;5.6738,7.96,0;;0,1.0051,0;.8674,-1.4976,0;6.5451,9.4605,0;4.8016,8.4595,0;.8674,-.4976,0;1.7348,1.0051,0;8.2771,9.4564,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;9.1443,9.9543,0;.8674,1.5126,0;1.7348,0,0;7.4123,9.9585,0;2.6023,1.5026,0;3.0671,7.4637,0;8.2747,8.4564,0;3.4364,8.8288,0;4.4323,7.0944,0;1.6597,4.908,0;4.0188,4.0621,0;3.9344,7.9616,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;5.6836,10.4651,0;6.9783,8.2101,0;4.3783,9.717,0;5.6741,7.46,0;-.4327,-.2506,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;9.3933,9.5207,0;8.8954,10.3879,0;9.5779,10.2033,0;7.4135,10.4585,0;3.0346,1.2513,0;2.6347,7.7147,0;
Duplicates	CHEMBL5193187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193187.sdf