CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195597 (2538334)

Formula C₁₉H₂₇N₅O₃S

MW 405.51

InChIKey FZPJYIIJUFGDEH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

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 1.47

logP 2.79

PSA 103.88

MR 113.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.3316

PM7_Total_Energy_ev -4691.25161

PM7_Electronic_Energy_ev -41311.51206

PM7_Dipole_Debye 3.85383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 384.82

PM7_COSMO_Volue_cubic_ang 471.92

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.682135404590772

OPENEYE_Name 7'-cyclopentyl-2'-[(1-methylsulfonyl-4-piperidyl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

SMILES c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)C)N(C(=O)C24CC4)C5CCCC5

Canonical_SMILES O=C1N(C2CCCC2)c2c(C31CC3)cnc(n2)NC1CCN(CC1)S(=O)(=O)C

InChI 1/C19H27N5O3S/c1-28(26,27)23-10-6-13(7-11-23)21-18-20-12-15-16(22-18)24(14-4-2-3-5-14)17(25)19(15)8-9-19/h12-14H,2-11H2,1H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H27N5O3S/c1-28(26,27)23-10-6-13(7-11-23)21-18-20-12-15-16(22-18)24(14-4-2-3-5-14)17(25)19(15)8-9-19/h12-14H,2-11H2,1H3,(H,20,21,22)

AuxInfo 1/1/N:19,6,7,8,9,12,13,10,11,14,15,1,17,16,2,3,5,4,18,20,24,21,23,22,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;s10;;;s12;s13;s8s9;s12s13;s2s5s10s11;;s1d4;d3s4;s3s5s16;s14s15;s4s17;d5;;;s19s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s24;/rC:1.0798,-3.9871,0;.0948,-4.1597,0;-.5473,-3.3931,0;.7807,-2.281,0;-1.406,-4.7644,0;-2.8996,-1.2214,0;-3.8632,-1.495,0;-2.3399,-2.0518,0;-3.899,-2.4988,0;-.5761,-5.9974,0;.3515,-5.6237,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.958,-2.838,0;;-.4359,-5.0073,0;0,4.0104,0;1.4227,-3.0477,0;-.2043,-2.4537,0;-1.4748,-3.7668,0;0,2.0104,0;1.1236,-1.3417,0;-2.1727,-5.4065,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;1.4008,-4.3704,0;-3.0861,-.7575,0;-2.4579,-.9872,0;-4.362,-1.5292,0;-3.949,-1.0024,0;-1.9565,-1.7309,0;-1.981,-2.3999,0;-4.019,-2.9842,0;-4.3941,-2.4295,0;-.4726,-6.4866,0;-1.0758,-6.0144,0;.7234,-5.2895,0;.616,-6.048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1767,-3.2876,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;1.6161,-1.2553,0;

Duplicates CHEMBL5195597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.sdf

Formula	C₁₉H₂₇N₅O₃S
MW	405.51
InChIKey	FZPJYIIJUFGDEH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
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	1.47
logP	2.79
PSA	103.88
MR	113.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.3316
PM7_Total_Energy_ev	-4691.25161
PM7_Electronic_Energy_ev	-41311.51206
PM7_Dipole_Debye	3.85383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	384.82
PM7_COSMO_Volue_cubic_ang	471.92
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.682135404590772
OPENEYE_Name	7'-cyclopentyl-2'-[(1-methylsulfonyl-4-piperidyl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILES	c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)C)N(C(=O)C24CC4)C5CCCC5
Canonical_SMILES	O=C1N(C2CCCC2)c2c(C31CC3)cnc(n2)NC1CCN(CC1)S(=O)(=O)C
InChI	1/C19H27N5O3S/c1-28(26,27)23-10-6-13(7-11-23)21-18-20-12-15-16(22-18)24(14-4-2-3-5-14)17(25)19(15)8-9-19/h12-14H,2-11H2,1H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H27N5O3S/c1-28(26,27)23-10-6-13(7-11-23)21-18-20-12-15-16(22-18)24(14-4-2-3-5-14)17(25)19(15)8-9-19/h12-14H,2-11H2,1H3,(H,20,21,22)
AuxInfo	1/1/N:19,6,7,8,9,12,13,10,11,14,15,1,17,16,2,3,5,4,18,20,24,21,23,22,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;s10;;;s12;s13;s8s9;s12s13;s2s5s10s11;;s1d4;d3s4;s3s5s16;s14s15;s4s17;d5;;;s19s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s24;/rC:1.0798,-3.9871,0;.0948,-4.1597,0;-.5473,-3.3931,0;.7807,-2.281,0;-1.406,-4.7644,0;-2.8996,-1.2214,0;-3.8632,-1.495,0;-2.3399,-2.0518,0;-3.899,-2.4988,0;-.5761,-5.9974,0;.3515,-5.6237,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.958,-2.838,0;;-.4359,-5.0073,0;0,4.0104,0;1.4227,-3.0477,0;-.2043,-2.4537,0;-1.4748,-3.7668,0;0,2.0104,0;1.1236,-1.3417,0;-2.1727,-5.4065,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;1.4008,-4.3704,0;-3.0861,-.7575,0;-2.4579,-.9872,0;-4.362,-1.5292,0;-3.949,-1.0024,0;-1.9565,-1.7309,0;-1.981,-2.3999,0;-4.019,-2.9842,0;-4.3941,-2.4295,0;-.4726,-6.4866,0;-1.0758,-6.0144,0;.7234,-5.2895,0;.616,-6.048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1767,-3.2876,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5195597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195597.sdf