CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190590 (2532827)

Formula C₂₁H₁₇ClFN₅O₃S

MW 473.91

InChIKey BTEZMGVGCNGXKJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 5.2404

PSA 112.67

MR 120.254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.29719

PM7_Total_Energy_ev -5532.98765

PM7_Electronic_Energy_ev -45983.69973

PM7_Dipole_Debye 6.96115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 414.93

PM7_COSMO_Volue_cubic_ang 509.17

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.4322759184700553

OPENEYE_Name 4-[[7'-(2-chloro-5-fluoro-phenyl)-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)c5cc(ccc5Cl)F)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N(c1cc(F)ccc1Cl)C(=O)C12CC1

InChI 1/C21H17ClFN5O3S/c1-24-32(30,31)14-5-3-13(4-6-14)26-20-25-11-15-18(27-20)28(19(29)21(15)8-9-21)17-10-12(23)2-7-16(17)22/h2-7,10-11,24H,8-9H2,1H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C21H17ClFN5O3S/c1-24-32(30,31)14-5-3-13(4-6-14)26-20-25-11-15-18(27-20)28(19(29)21(15)8-9-21)17-10-12(23)2-7-16(17)22/h2-7,10-11,24H,8-9H2,1H3,(H,25,26,27)

AuxInfo 1/1/N:21,3,1,2,4,5,6,18,19,7,8,12,11,13,9,14,10,15,17,16,20,32,30,26,22,25,23,24,27,28,29,31/E:(3,4)(5,6)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s7;s1d2;s3d7;s4d5;s6d10;s9;;;;s18;s9s17s18s19;;s8d16;d15s16;s10s15s17;s11s16;s21;d17;;;s12;s13s26d28d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;s21;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.0642,-6.2174,0;-.8675,1.5027,0;.8675,1.5027,0;-.3777,-5.2623,0;1.5843,-5.6764,0;2.5981,-1.5,0;2.5981,-2.5,0;1.2708,-4.7213,0;;.9152,-6.4196,0;0,2.0104,0;.2883,-4.5094,0;1.7321,-3,0;.866,-1.5,0;2.9345,-4.0827,0;4.2923,-3.4781,0;4.0844,-2.5,0;3.3412,-3.1691,0;-.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;1.227,-7.3697,0;0,3.0104,0;-.0236,-3.5593,0;-1.3001,.2469,0;1.3001,.2469,0;-.3971,-6.5904,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8673,-5.1612,0;2.0735,-5.7796,0;3.0311,-1.25,0;4.792,-3.4607,0;4.2227,-3.9733,0;3.8194,-2.076,0;4.548,-2.3127,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;-.433,-1.25,0;.433,4.2604,0;

Duplicates CHEMBL5190590

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.sdf

Formula	C₂₁H₁₇ClFN₅O₃S
MW	473.91
InChIKey	BTEZMGVGCNGXKJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	5.2404
PSA	112.67
MR	120.254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.29719
PM7_Total_Energy_ev	-5532.98765
PM7_Electronic_Energy_ev	-45983.69973
PM7_Dipole_Debye	6.96115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	414.93
PM7_COSMO_Volue_cubic_ang	509.17
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.4322759184700553
OPENEYE_Name	4-[[7'-(2-chloro-5-fluoro-phenyl)-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)c5cc(ccc5Cl)F)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N(c1cc(F)ccc1Cl)C(=O)C12CC1
InChI	1/C21H17ClFN5O3S/c1-24-32(30,31)14-5-3-13(4-6-14)26-20-25-11-15-18(27-20)28(19(29)21(15)8-9-21)17-10-12(23)2-7-16(17)22/h2-7,10-11,24H,8-9H2,1H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C21H17ClFN5O3S/c1-24-32(30,31)14-5-3-13(4-6-14)26-20-25-11-15-18(27-20)28(19(29)21(15)8-9-21)17-10-12(23)2-7-16(17)22/h2-7,10-11,24H,8-9H2,1H3,(H,25,26,27)
AuxInfo	1/1/N:21,3,1,2,4,5,6,18,19,7,8,12,11,13,9,14,10,15,17,16,20,32,30,26,22,25,23,24,27,28,29,31/E:(3,4)(5,6)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s7;s1d2;s3d7;s4d5;s6d10;s9;;;;s18;s9s17s18s19;;s8d16;d15s16;s10s15s17;s11s16;s21;d17;;;s12;s13s26d28d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;s21;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.0642,-6.2174,0;-.8675,1.5027,0;.8675,1.5027,0;-.3777,-5.2623,0;1.5843,-5.6764,0;2.5981,-1.5,0;2.5981,-2.5,0;1.2708,-4.7213,0;;.9152,-6.4196,0;0,2.0104,0;.2883,-4.5094,0;1.7321,-3,0;.866,-1.5,0;2.9345,-4.0827,0;4.2923,-3.4781,0;4.0844,-2.5,0;3.3412,-3.1691,0;-.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;1.227,-7.3697,0;0,3.0104,0;-.0236,-3.5593,0;-1.3001,.2469,0;1.3001,.2469,0;-.3971,-6.5904,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8673,-5.1612,0;2.0735,-5.7796,0;3.0311,-1.25,0;4.792,-3.4607,0;4.2227,-3.9733,0;3.8194,-2.076,0;4.548,-2.3127,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;-.433,-1.25,0;.433,4.2604,0;
Duplicates	CHEMBL5190590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190590.sdf