CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186635_p0 (2528493)

Formula C₂₇H₃₅N₅O₃

MW 477.61

InChIKey JHRWUWFCLQRJTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.7953

PSA 78.87

MR 143.146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.90727

PM7_Total_Energy_ev -5603.68784

PM7_Electronic_Energy_ev -55990.09925

PM7_Dipole_Debye 3.34555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 468.49

PM7_COSMO_Volue_cubic_ang 605.72

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.9501369602032175

OPENEYE_Name ~{N}-methyl-~{N}-[2-[4-[3-methyl-4-[[(4~{S})-4-[(1-methylcyclopropyl)methyl]-2-oxo-piperazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]prop-2-enamide

SMILES c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC4(CC4)C

Canonical_SMILES C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC1(C)CC1)C

InChI 1/C27H35N5O3/c1-5-24(33)30(4)12-13-35-23-15-28-19-29-26(23)21-6-7-22(20(2)14-21)16-32-11-10-31(17-25(32)34)18-27(3)8-9-27/h5-7,14-15,19H,1,8-13,16-18H2,2-4H3

InChI_3D 1S/C27H35N5O3/c1-5-24(33)30(4)12-13-35-23-15-28-19-29-26(23)21-6-7-22(20(2)14-21)16-32-11-10-31(17-25(32)34)18-27(3)8-9-27/h5-7,14-15,19H,1,8-13,16-18H2,2-4H3

AuxInfo 1/0/N:12,21,22,23,13,1,2,16,17,19,18,26,27,3,4,24,15,25,5,8,6,7,9,14,11,10,20,28,29,32,31,30,34,33,35/E:(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s13;s11;;s16;;s18;s16s17;s8;s20;;s7;s20;;s26;s4d5;s5d10;s11s18s24;s15s19s25;s14s23s26;d11;d14;s9s27;s1;s2;s3;s4;s5;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;1.7372,-2.0015,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;;.8674,-.4976,0;1.7239,-6.0042,0;-2.6029,3.4964,0;-2.6015,2.4964,0;-3.4669,1.9952,0;1.7195,-7.0092,0;1.1776,-11.2054,0;1.8235,-10.4419,0;-.0109,-5.9965,0;-.0153,-7.0016,0;.8378,-10.2629,0;2.607,-3.5079,0;-.8868,-10.5604,0;-4.3308,.494,0;.8631,-4.5027,0;.8455,-8.5129,0;-2.5988,.4964,0;-1.732,-.0024,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;2.5914,-5.5068,0;-4.3336,2.494,0;-.8653,-.5012,0;-.4306,-1.7482,0;-.436,-3.2476,0;2.1698,-1.7508,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.1702,3.747,0;-3.0363,3.7458,0;-2.1682,2.247,0;2.2121,-6.9236,0;1.8902,-7.4792,0;1.4976,-11.5896,0;.7438,-11.4539,0;1.9968,-9.9729,0;2.2554,-10.6938,0;-.5037,-6.0807,0;-.1789,-5.5256,0;-.1902,-7.47,0;-.5071,-6.9117,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-.8017,-11.0532,0;-.9718,-10.0677,0;-1.3795,-10.6454,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.3455,-8.5107,0;1.3455,-8.5151,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;

Duplicates CHEMBL5186635_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.sdf

Formula	C₂₇H₃₅N₅O₃
MW	477.61
InChIKey	JHRWUWFCLQRJTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.7953
PSA	78.87
MR	143.146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.90727
PM7_Total_Energy_ev	-5603.68784
PM7_Electronic_Energy_ev	-55990.09925
PM7_Dipole_Debye	3.34555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	468.49
PM7_COSMO_Volue_cubic_ang	605.72
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.9501369602032175
OPENEYE_Name	~{N}-methyl-~{N}-[2-[4-[3-methyl-4-[[(4~{S})-4-[(1-methylcyclopropyl)methyl]-2-oxo-piperazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]prop-2-enamide
SMILES	c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC4(CC4)C
Canonical_SMILES	C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC1(C)CC1)C
InChI	1/C27H35N5O3/c1-5-24(33)30(4)12-13-35-23-15-28-19-29-26(23)21-6-7-22(20(2)14-21)16-32-11-10-31(17-25(32)34)18-27(3)8-9-27/h5-7,14-15,19H,1,8-13,16-18H2,2-4H3
InChI_3D	1S/C27H35N5O3/c1-5-24(33)30(4)12-13-35-23-15-28-19-29-26(23)21-6-7-22(20(2)14-21)16-32-11-10-31(17-25(32)34)18-27(3)8-9-27/h5-7,14-15,19H,1,8-13,16-18H2,2-4H3
AuxInfo	1/0/N:12,21,22,23,13,1,2,16,17,19,18,26,27,3,4,24,15,25,5,8,6,7,9,14,11,10,20,28,29,32,31,30,34,33,35/E:(8,9)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;d12;s13;s11;;s16;;s18;s16s17;s8;s20;;s7;s20;;s26;s4d5;s5d10;s11s18s24;s15s19s25;s14s23s26;d11;d14;s9s27;s1;s2;s3;s4;s5;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;1.7372,-2.0015,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;;.8674,-.4976,0;1.7239,-6.0042,0;-2.6029,3.4964,0;-2.6015,2.4964,0;-3.4669,1.9952,0;1.7195,-7.0092,0;1.1776,-11.2054,0;1.8235,-10.4419,0;-.0109,-5.9965,0;-.0153,-7.0016,0;.8378,-10.2629,0;2.607,-3.5079,0;-.8868,-10.5604,0;-4.3308,.494,0;.8631,-4.5027,0;.8455,-8.5129,0;-2.5988,.4964,0;-1.732,-.0024,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;2.5914,-5.5068,0;-4.3336,2.494,0;-.8653,-.5012,0;-.4306,-1.7482,0;-.436,-3.2476,0;2.1698,-1.7508,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.1702,3.747,0;-3.0363,3.7458,0;-2.1682,2.247,0;2.2121,-6.9236,0;1.8902,-7.4792,0;1.4976,-11.5896,0;.7438,-11.4539,0;1.9968,-9.9729,0;2.2554,-10.6938,0;-.5037,-6.0807,0;-.1789,-5.5256,0;-.1902,-7.47,0;-.5071,-6.9117,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-.8017,-11.0532,0;-.9718,-10.0677,0;-1.3795,-10.6454,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.3455,-8.5107,0;1.3455,-8.5151,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;
Duplicates	CHEMBL5186635_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p0.sdf