CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192675_p0 (2535090)

Formula C₂₇H₃₆N₈O

MW 488.63

InChIKey MNRSLKRGIPPDCX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.0655

PSA 82.42

MR 153.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.70638

PM7_Total_Energy_ev -5584.70306

PM7_Electronic_Energy_ev -56990.37997

PM7_Dipole_Debye 4.12272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 489.06

PM7_COSMO_Volue_cubic_ang 627.02

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 2.7401754852432862

OPENEYE_Name (4~{S})-4-isobutyl-1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C4CN(C4)C)C)CN5C(=O)CN(CC5)CC(C)C

Canonical_SMILES CC(CN1CCN(C(=O)C1)Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C1CN(C1)C)C

InChI 1/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/f/h30H

InChI_3D 1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)

AuxInfo 1/1/N:22,23,21,24,1,2,3,5,17,16,4,6,26,25,7,18,19,15,27,10,8,9,11,20,12,14,13,28,29,35,30,34,33,32,31,36/E:(1,2)(16,17)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;;;s9;;s22s23s26;s5d13;d6;d12s13;s7s20s29;s14s16s25;s15s17s26;s18s19s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;3.5698,.0055,0;4.3835,1.4036,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;7.0418,.8616,0;5.9454,1.7546,0;6.0471,.7598,0;-.8722,-3.5079,0;1.8937,-9.5085,0;.8981,-10.5129,0;7.5716,2.6317,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;4.5467,-.21,0;1.7348,0,0;5.0523,.6581,0;.8761,-5.5027,0;.8849,-7.5129,0;6.9401,1.8563,0;2.6023,1.5026,0;2.6088,-5.4915,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;3.1967,-.3274,0;4.4889,1.8924,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;7.0927,.3642,0;7.5393,.9124,0;5.8945,2.252,0;5.448,1.7037,0;6.098,.2624,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;1.8915,-9.0085,0;2.3937,-9.5063,0;1.8959,-10.0085,0;1.3981,-10.5107,0;.3981,-10.5151,0;.9003,-11.0129,0;7.9593,2.3159,0;7.1839,2.9474,0;7.8874,3.0194,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.3893,-8.5107,0;.3893,-8.5151,0;.3937,-9.5151,0;2.6037,2.0026,0;

Duplicates CHEMBL5192675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.sdf

Formula	C₂₇H₃₆N₈O
MW	488.63
InChIKey	MNRSLKRGIPPDCX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.0655
PSA	82.42
MR	153.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.70638
PM7_Total_Energy_ev	-5584.70306
PM7_Electronic_Energy_ev	-56990.37997
PM7_Dipole_Debye	4.12272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	489.06
PM7_COSMO_Volue_cubic_ang	627.02
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	2.7401754852432862
OPENEYE_Name	(4~{S})-4-isobutyl-1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C4CN(C4)C)C)CN5C(=O)CN(CC5)CC(C)C
Canonical_SMILES	CC(CN1CCN(C(=O)C1)Cc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C1CN(C1)C)C
InChI	1/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)/f/h30H
InChI_3D	1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)
AuxInfo	1/1/N:22,23,21,24,1,2,3,5,17,16,4,6,26,25,7,18,19,15,27,10,8,9,11,20,12,14,13,28,29,35,30,34,33,32,31,36/E:(1,2)(16,17)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;s18s19;s10;;;;s9;;s22s23s26;s5d13;d6;d12s13;s7s20s29;s14s16s25;s15s17s26;s18s19s24;s11s13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;3.5698,.0055,0;4.3835,1.4036,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;7.0418,.8616,0;5.9454,1.7546,0;6.0471,.7598,0;-.8722,-3.5079,0;1.8937,-9.5085,0;.8981,-10.5129,0;7.5716,2.6317,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;4.5467,-.21,0;1.7348,0,0;5.0523,.6581,0;.8761,-5.5027,0;.8849,-7.5129,0;6.9401,1.8563,0;2.6023,1.5026,0;2.6088,-5.4915,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;3.1967,-.3274,0;4.4889,1.8924,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;7.0927,.3642,0;7.5393,.9124,0;5.8945,2.252,0;5.448,1.7037,0;6.098,.2624,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;1.8915,-9.0085,0;2.3937,-9.5063,0;1.8959,-10.0085,0;1.3981,-10.5107,0;.3981,-10.5151,0;.9003,-11.0129,0;7.9593,2.3159,0;7.1839,2.9474,0;7.8874,3.0194,0;1.3717,-4.5005,0;.3717,-4.5049,0;1.3893,-8.5107,0;.3893,-8.5151,0;.3937,-9.5151,0;2.6037,2.0026,0;
Duplicates	CHEMBL5192675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192675_p0.sdf