CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190046 (2532214)

Formula C₂₁H₂₅N₅O₄S

MW 443.52

InChIKey XJYUSNWXKXUGGH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 3.4197

PSA 132.9

MR 118.169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.56971

PM7_Total_Energy_ev -5204.72835

PM7_Electronic_Energy_ev -45829.52428

PM7_Dipole_Debye 8.1287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 418.77

PM7_COSMO_Volue_cubic_ang 506.45

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.2208217685370744

OPENEYE_Name 4-[[7'-[(1~{R},2~{R})-2-hydroxy-2-methyl-cyclopentyl]-6'-oxo-spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-~{N}-methyl-benzenesulfonamide

SMILES c1cc(ccc1Nc2ncc3c(n2)N(C(=O)C34CC4)C5CCCC5(C)O)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N([C@@H]1CCC[C@@]1(C)O)C(=O)C12CC1

InChI 1/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/t16-,20-/m1/s1

AuxInfo 1/1/N:20,21,12,13,1,2,3,4,16,14,15,5,7,8,6,17,9,11,10,19,18,26,22,25,23,24,27,30,28,29,31/E:(5,6)(7,8)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;;s14;s12;s13;s6s11s14s15;s16s17;s19;;s5d10;d9s10;s9s11s17;s7s10;s21;d11;;;s19;s8s26d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-1.5,0;-2.5981,-2.5,0;;0,2.0104,0;-1.732,-3,0;-.866,-1.5,0;-2.9345,-4.0827,0;-1.2683,-6.8217,0;-1.5809,-5.8701,0;-4.2923,-3.4781,0;-4.0844,-2.5,0;-.2669,-6.8208,0;-.769,-5.2787,0;-3.3412,-3.1691,0;.0387,-5.8686,0;1.6385,-6.578,0;-.866,4.5104,0;-1.7321,-1,0;-.866,-2.5,0;-1.94,-3.9781,0;0,-1,0;0,4.0104,0;-3.4345,-4.9487,0;1,3.0104,0;-1,3.0104,0;.9145,-4.3535,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,-1.25,0;-1.7571,-6.9268,0;-1.2152,-7.3189,0;-1.8317,-5.4375,0;-2.0371,-6.0746,0;-4.792,-3.4607,0;-4.2227,-3.9733,0;-3.8194,-2.076,0;-4.548,-2.3127,0;-.3183,-7.3182,0;.2225,-6.9235,0;-.4339,-4.9075,0;1.4359,-7.0351,0;1.8412,-6.1209,0;2.0956,-6.7806,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.433,-1.25,0;.433,4.2604,0;.6647,-3.9204,0;

Duplicates CHEMBL5190046;CHEMBL5190067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.sdf

Formula	C₂₁H₂₅N₅O₄S
MW	443.52
InChIKey	XJYUSNWXKXUGGH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	3.4197
PSA	132.9
MR	118.169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.56971
PM7_Total_Energy_ev	-5204.72835
PM7_Electronic_Energy_ev	-45829.52428
PM7_Dipole_Debye	8.1287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	418.77
PM7_COSMO_Volue_cubic_ang	506.45
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.2208217685370744
OPENEYE_Name	4-[[7'-[(1~{R},2~{R})-2-hydroxy-2-methyl-cyclopentyl]-6'-oxo-spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-~{N}-methyl-benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc3c(n2)N(C(=O)C34CC4)C5CCCC5(C)O)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N([C@@H]1CCC[C@@]1(C)O)C(=O)C12CC1
InChI	1/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/t16-,20-/m1/s1
AuxInfo	1/1/N:20,21,12,13,1,2,3,4,16,14,15,5,7,8,6,17,9,11,10,19,18,26,22,25,23,24,27,30,28,29,31/E:(5,6)(7,8)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;;s14;s12;s13;s6s11s14s15;s16s17;s19;;s5d10;d9s10;s9s11s17;s7s10;s21;d11;;;s19;s8s26d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,-1.5,0;-2.5981,-2.5,0;;0,2.0104,0;-1.732,-3,0;-.866,-1.5,0;-2.9345,-4.0827,0;-1.2683,-6.8217,0;-1.5809,-5.8701,0;-4.2923,-3.4781,0;-4.0844,-2.5,0;-.2669,-6.8208,0;-.769,-5.2787,0;-3.3412,-3.1691,0;.0387,-5.8686,0;1.6385,-6.578,0;-.866,4.5104,0;-1.7321,-1,0;-.866,-2.5,0;-1.94,-3.9781,0;0,-1,0;0,4.0104,0;-3.4345,-4.9487,0;1,3.0104,0;-1,3.0104,0;.9145,-4.3535,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,-1.25,0;-1.7571,-6.9268,0;-1.2152,-7.3189,0;-1.8317,-5.4375,0;-2.0371,-6.0746,0;-4.792,-3.4607,0;-4.2227,-3.9733,0;-3.8194,-2.076,0;-4.548,-2.3127,0;-.3183,-7.3182,0;.2225,-6.9235,0;-.4339,-4.9075,0;1.4359,-7.0351,0;1.8412,-6.1209,0;2.0956,-6.7806,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.433,-1.25,0;.433,4.2604,0;.6647,-3.9204,0;
Duplicates	CHEMBL5190046;CHEMBL5190067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190046.sdf