CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196652 (2539466)

Formula C₂₂H₂₉N₇O₃S

MW 471.58

InChIKey JXQUZSZJFDGPFC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.9528

PSA 121.7

MR 129.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.72896

PM7_Total_Energy_ev -5457.86347

PM7_Electronic_Energy_ev -51746.54935

PM7_Dipole_Debye 5.0121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 432.32

PM7_COSMO_Volue_cubic_ang 551.3

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.673474123926665

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

SMILES c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)c4cnn(c4)C)N(C(=O)C25CC5)C6CCCC6

Canonical_SMILES Cn1ncc(c1)S(=O)(=O)N1CCC(CC1)Nc1ncc2c(n1)N(C1CCCC1)C(=O)C12CC1

InChI 1/C22H29N7O3S/c1-27-14-17(12-24-27)33(31,32)28-10-6-15(7-11-28)25-21-23-13-18-19(26-21)29(16-4-2-3-5-16)20(30)22(18)8-9-22/h12-16H,2-11H2,1H3,(H,23,25,26)/f/h25H

InChI_3D 1S/C22H29N7O3S/c1-27-14-17(12-24-27)33(31,32)28-10-6-15(7-11-28)25-21-23-13-18-19(26-21)29(16-4-2-3-5-16)20(30)22(18)8-9-22/h12-16H,2-11H2,1H3,(H,23,25,26)

AuxInfo 1/1/N:22,9,10,11,12,15,16,13,14,17,18,2,1,3,20,19,5,4,6,8,7,21,23,24,29,25,26,28,27,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3;s4;;;;s9;s9;s10;;s13;;;s15;s16;s11s12;s15s16;s4s8s13s14;;s1d7;d2;d6s7;s3s22s24;s6s8s19;s17s18;s7s20;d8;;;s5s28d31d32;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s29;/rC:1.0798,-3.9871,0;.8082,4.5992,0;-.8095,4.6001,0;.0948,-4.1597,0;0,4.0104,0;-.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;-1.0889,6.362,0;1.4227,-3.0477,0;.5036,5.5521,0;-.2043,-2.4537,0;-.501,5.553,0;-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;1.2835,4.4439,0;-1.285,4.4457,0;-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;-.6844,6.6559,0;-1.4933,6.0681,0;-1.3828,6.7665,0;1.6161,-1.2553,0;

Duplicates CHEMBL5196652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.sdf

Formula	C₂₂H₂₉N₇O₃S
MW	471.58
InChIKey	JXQUZSZJFDGPFC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.9528
PSA	121.7
MR	129.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.72896
PM7_Total_Energy_ev	-5457.86347
PM7_Electronic_Energy_ev	-51746.54935
PM7_Dipole_Debye	5.0121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	432.32
PM7_COSMO_Volue_cubic_ang	551.3
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.673474123926665
OPENEYE_Name	7'-cyclopentyl-2'-[[1-(1-methylpyrazol-4-yl)sulfonyl-4-piperidyl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILES	c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)c4cnn(c4)C)N(C(=O)C25CC5)C6CCCC6
Canonical_SMILES	Cn1ncc(c1)S(=O)(=O)N1CCC(CC1)Nc1ncc2c(n1)N(C1CCCC1)C(=O)C12CC1
InChI	1/C22H29N7O3S/c1-27-14-17(12-24-27)33(31,32)28-10-6-15(7-11-28)25-21-23-13-18-19(26-21)29(16-4-2-3-5-16)20(30)22(18)8-9-22/h12-16H,2-11H2,1H3,(H,23,25,26)/f/h25H
InChI_3D	1S/C22H29N7O3S/c1-27-14-17(12-24-27)33(31,32)28-10-6-15(7-11-28)25-21-23-13-18-19(26-21)29(16-4-2-3-5-16)20(30)22(18)8-9-22/h12-16H,2-11H2,1H3,(H,23,25,26)
AuxInfo	1/1/N:22,9,10,11,12,15,16,13,14,17,18,2,1,3,20,19,5,4,6,8,7,21,23,24,29,25,26,28,27,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3;s4;;;;s9;s9;s10;;s13;;;s15;s16;s11s12;s15s16;s4s8s13s14;;s1d7;d2;d6s7;s3s22s24;s6s8s19;s17s18;s7s20;d8;;;s5s28d31d32;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s29;/rC:1.0798,-3.9871,0;.8082,4.5992,0;-.8095,4.6001,0;.0948,-4.1597,0;0,4.0104,0;-.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;-1.0889,6.362,0;1.4227,-3.0477,0;.5036,5.5521,0;-.2043,-2.4537,0;-.501,5.553,0;-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;1.2835,4.4439,0;-1.285,4.4457,0;-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;-.6844,6.6559,0;-1.4933,6.0681,0;-1.3828,6.7665,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5196652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196652.sdf