CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193002 (2535455)

Formula C₁₉H₂₉N₅O₃S

MW 407.53

InChIKey KHRMKYGWXAQORW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

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 1.85

logP 3.036

PSA 103.88

MR 115.839

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.5404

PM7_Total_Energy_ev -4719.56737

PM7_Electronic_Energy_ev -41409.27376

PM7_Dipole_Debye 4.21528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 403.53

PM7_COSMO_Volue_cubic_ang 483.37

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.5739186498855835

OPENEYE_Name 7-cyclopentyl-5,5-dimethyl-2-[(1-methylsulfonyl-4-piperidyl)amino]pyrrolo[2,3-d]pyrimidin-6-one

SMILES c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)C)N(C(=O)C2(C)C)C4CCCC4

Canonical_SMILES O=C1N(C2CCCC2)c2c(C1(C)C)cnc(n2)NC1CCN(CC1)S(=O)(=O)C

InChI 1/C19H29N5O3S/c1-19(2)15-12-20-18(21-13-8-10-23(11-9-13)28(3,26)27)22-16(15)24(17(19)25)14-6-4-5-7-14/h12-14H,4-11H2,1-3H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H29N5O3S/c1-19(2)15-12-20-18(21-13-8-10-23(11-9-13)28(3,26)27)22-16(15)24(17(19)25)14-6-4-5-7-14/h12-14H,4-11H2,1-3H3,(H,20,21,22)

AuxInfo 1/1/N:17,18,19,6,7,8,9,10,11,12,13,1,15,14,2,3,5,4,16,20,24,21,23,22,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;;s10;s11;s8s9;s10s11;s2s5;s16;s16;;s1d4;d3s4;s3s5s14;s12s13;s4s15;d5;;;s19s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-1.8258,.1969,0;-.9578,-.311,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;.592,-.8146,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-3.2097,-4.5059,0;-4.5414,-3.3938,0;-3.854,-5.2775,0;-5.1857,-4.1654,0;.5407,-3.2938,0;-3.5567,-3.568,0;;-.4067,.9136,0;1.5155,.875,0;-6.1272,-6.6463,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-4.8453,-5.1111,0;-3.5591,-1.818,0;1.592,-.8145,0;-6.2538,-5.2377,0;-4.7187,-6.5197,0;-5.4862,-5.8787,0;-1.8258,.6969,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-2.7778,-4.2541,0;-2.887,-4.8879,0;-4.9748,-3.1444,0;-4.3706,-2.9239,0;-3.4199,-5.5256,0;-4.022,-5.7484,0;-5.6191,-4.4147,0;-5.5073,-3.7825,0;.9971,-3.0895,0;-3.0646,-3.4795,0;.0501,1.1169,0;-.61,1.3704,0;-.8634,.7103,0;1.7655,.442,0;1.9485,1.125,0;1.2655,1.308,0;-5.7434,-6.9667,0;-6.511,-6.3258,0;-6.4477,-7.03,0;-3.9925,-1.5686,0;

Duplicates CHEMBL5193002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.sdf

Formula	C₁₉H₂₉N₅O₃S
MW	407.53
InChIKey	KHRMKYGWXAQORW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
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	1.85
logP	3.036
PSA	103.88
MR	115.839
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.5404
PM7_Total_Energy_ev	-4719.56737
PM7_Electronic_Energy_ev	-41409.27376
PM7_Dipole_Debye	4.21528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	403.53
PM7_COSMO_Volue_cubic_ang	483.37
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.5739186498855835
OPENEYE_Name	7-cyclopentyl-5,5-dimethyl-2-[(1-methylsulfonyl-4-piperidyl)amino]pyrrolo[2,3-d]pyrimidin-6-one
SMILES	c1c2c(nc(n1)NC3CCN(CC3)S(=O)(=O)C)N(C(=O)C2(C)C)C4CCCC4
Canonical_SMILES	O=C1N(C2CCCC2)c2c(C1(C)C)cnc(n2)NC1CCN(CC1)S(=O)(=O)C
InChI	1/C19H29N5O3S/c1-19(2)15-12-20-18(21-13-8-10-23(11-9-13)28(3,26)27)22-16(15)24(17(19)25)14-6-4-5-7-14/h12-14H,4-11H2,1-3H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H29N5O3S/c1-19(2)15-12-20-18(21-13-8-10-23(11-9-13)28(3,26)27)22-16(15)24(17(19)25)14-6-4-5-7-14/h12-14H,4-11H2,1-3H3,(H,20,21,22)
AuxInfo	1/1/N:17,18,19,6,7,8,9,10,11,12,13,1,15,14,2,3,5,4,16,20,24,21,23,22,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;;;s10;s11;s8s9;s10s11;s2s5;s16;s16;;s1d4;d3s4;s3s5s14;s12s13;s4s15;d5;;;s19s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-1.8258,.1969,0;-.9578,-.311,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;.592,-.8146,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-3.2097,-4.5059,0;-4.5414,-3.3938,0;-3.854,-5.2775,0;-5.1857,-4.1654,0;.5407,-3.2938,0;-3.5567,-3.568,0;;-.4067,.9136,0;1.5155,.875,0;-6.1272,-6.6463,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-4.8453,-5.1111,0;-3.5591,-1.818,0;1.592,-.8145,0;-6.2538,-5.2377,0;-4.7187,-6.5197,0;-5.4862,-5.8787,0;-1.8258,.6969,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-2.7778,-4.2541,0;-2.887,-4.8879,0;-4.9748,-3.1444,0;-4.3706,-2.9239,0;-3.4199,-5.5256,0;-4.022,-5.7484,0;-5.6191,-4.4147,0;-5.5073,-3.7825,0;.9971,-3.0895,0;-3.0646,-3.4795,0;.0501,1.1169,0;-.61,1.3704,0;-.8634,.7103,0;1.7655,.442,0;1.9485,1.125,0;1.2655,1.308,0;-5.7434,-6.9667,0;-6.511,-6.3258,0;-6.4477,-7.03,0;-3.9925,-1.5686,0;
Duplicates	CHEMBL5193002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193002.sdf