CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186159 (2527984)

Formula C₁₉H₂₁N₅O₃S

MW 399.47

InChIKey AMDWMDLEIXAHBS-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 4.1075

PSA 126.66

MR 107.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.71942

PM7_Total_Energy_ev -4609.75383

PM7_Electronic_Energy_ev -37469.38081

PM7_Dipole_Debye 4.11981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 391.25

PM7_COSMO_Volue_cubic_ang 446.63

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.2162794520547946

OPENEYE_Name 4-[(7'-cyclopentyl-6'-oxo-spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]benzenesulfonamide

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

Canonical_SMILES O=C1N(C2CCCC2)c2c(C31CC3)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C19H21N5O3S/c20-28(26,27)14-7-5-12(6-8-14)22-18-21-11-15-16(23-18)24(13-3-1-2-4-13)17(25)19(15)9-10-19/h5-8,11,13H,1-4,9-10H2,(H2,20,26,27)(H,21,22,23)/f/h22H,20H2

InChI_3D 1S/C19H21N5O3S/c20-28(26,27)14-7-5-12(6-8-14)22-18-21-11-15-16(23-18)24(13-3-1-2-4-13)17(25)19(15)9-10-19/h5-8,11,13H,1-4,9-10H2,(H2,20,26,27)(H,21,22,23)

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,16,17,5,7,18,8,6,9,11,10,19,23,20,24,21,22,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s12;s13;;s16;s14s15;s6s11s16s17;s5d10;d9s10;s9s11s18;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;/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;1.7321,-3,0;.866,-1.5,0;2.9345,-4.0827,0;-.8132,-4.942,0;-.7102,-5.9383,0;.1013,-4.5341,0;.2724,-6.1469,0;4.2923,-3.4781,0;4.0844,-2.5,0;.769,-5.2787,0;3.3412,-3.1691,0;1.7321,-1,0;.866,-2.5,0;1.94,-3.9781,0;0,4.0104,0;0,-1,0;3.4345,-4.9487,0;-1,3.0104,0;1,3.0104,0;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;-1.3024,-5.0455,0;-.9677,-4.4665,0;-.7626,-6.4356,0;-1.2102,-5.9378,0;-.1485,-4.1011,0;.5062,-4.2407,0;.7297,-6.349,0;.1186,-6.6227,0;4.792,-3.4607,0;4.2227,-3.9733,0;3.8194,-2.076,0;4.548,-2.3127,0;1.1741,-5.5717,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;

Duplicates CHEMBL5186159

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.sdf

Formula	C₁₉H₂₁N₅O₃S
MW	399.47
InChIKey	AMDWMDLEIXAHBS-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	4.1075
PSA	126.66
MR	107.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.71942
PM7_Total_Energy_ev	-4609.75383
PM7_Electronic_Energy_ev	-37469.38081
PM7_Dipole_Debye	4.11981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	391.25
PM7_COSMO_Volue_cubic_ang	446.63
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.2162794520547946
OPENEYE_Name	4-[(7'-cyclopentyl-6'-oxo-spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc3c(n2)N(C(=O)C34CC4)C5CCCC5)S(=O)(=O)N
Canonical_SMILES	O=C1N(C2CCCC2)c2c(C31CC3)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C19H21N5O3S/c20-28(26,27)14-7-5-12(6-8-14)22-18-21-11-15-16(23-18)24(13-3-1-2-4-13)17(25)19(15)9-10-19/h5-8,11,13H,1-4,9-10H2,(H2,20,26,27)(H,21,22,23)/f/h22H,20H2
InChI_3D	1S/C19H21N5O3S/c20-28(26,27)14-7-5-12(6-8-14)22-18-21-11-15-16(23-18)24(13-3-1-2-4-13)17(25)19(15)9-10-19/h5-8,11,13H,1-4,9-10H2,(H2,20,26,27)(H,21,22,23)
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,16,17,5,7,18,8,6,9,11,10,19,23,20,24,21,22,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s12;s13;;s16;s14s15;s6s11s16s17;s5d10;d9s10;s9s11s18;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;/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;1.7321,-3,0;.866,-1.5,0;2.9345,-4.0827,0;-.8132,-4.942,0;-.7102,-5.9383,0;.1013,-4.5341,0;.2724,-6.1469,0;4.2923,-3.4781,0;4.0844,-2.5,0;.769,-5.2787,0;3.3412,-3.1691,0;1.7321,-1,0;.866,-2.5,0;1.94,-3.9781,0;0,4.0104,0;0,-1,0;3.4345,-4.9487,0;-1,3.0104,0;1,3.0104,0;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;-1.3024,-5.0455,0;-.9677,-4.4665,0;-.7626,-6.4356,0;-1.2102,-5.9378,0;-.1485,-4.1011,0;.5062,-4.2407,0;.7297,-6.349,0;.1186,-6.6227,0;4.792,-3.4607,0;4.2227,-3.9733,0;3.8194,-2.076,0;4.548,-2.3127,0;1.1741,-5.5717,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;
Duplicates	CHEMBL5186159
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186159.sdf