CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186635_p7 (2528494)

Formula C₂₇H₃₆N₅O₃

MW 478.61

InChIKey JHRWUWFCLQRJTK-OIPQDQITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.0095

PSA 80.07

MR 144.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.77625

PM7_Total_Energy_ev -5611.12313

PM7_Electronic_Energy_ev -58317.38384

PM7_Dipole_Debye 17.90748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.399

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 450.01

PM7_COSMO_Volue_cubic_ang 613.17

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 11.399

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -7.444

PM7_Electronigativity_ev 7.444

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 7.005453350189633

OPENEYE_Name ~{N}-methyl-~{N}-[2-[4-[3-methyl-4-[[(4~{S})-4-[(1-methylcyclopropyl)methyl]-2-oxo-piperazin-4-ium-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)C[NH+](CC3)CC4(CC4)C

Canonical_SMILES C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@@H+](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/p+1/fC27H36N5O3/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;3.9601,-10.7015,0;3.9622,-9.7015,0;-.0109,-5.9965,0;-.0153,-7.0016,0;3.093,-10.1996,0;2.607,-3.5079,0;1.9658,-11.5382,0;-4.3308,.494,0;.8631,-4.5027,0;1.9714,-8.8563,0;-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;4.4524,-10.7892,0;3.7885,-11.1711,0;3.7926,-9.2311,0;4.4548,-9.6159,0;-.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;2.3482,-11.8603,0;1.5833,-11.2162,0;1.6437,-11.9207,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;1.5876,-9.1767,0;2.3552,-8.5358,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;.5261,-7.8939,0;

Duplicates CHEMBL5186635_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.sdf

Formula	C₂₇H₃₆N₅O₃
MW	478.61
InChIKey	JHRWUWFCLQRJTK-OIPQDQITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.0095
PSA	80.07
MR	144.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.77625
PM7_Total_Energy_ev	-5611.12313
PM7_Electronic_Energy_ev	-58317.38384
PM7_Dipole_Debye	17.90748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.399
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	450.01
PM7_COSMO_Volue_cubic_ang	613.17
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	11.399
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-7.444
PM7_Electronigativity_ev	7.444
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	7.005453350189633
OPENEYE_Name	~{N}-methyl-~{N}-[2-[4-[3-methyl-4-[[(4~{S})-4-[(1-methylcyclopropyl)methyl]-2-oxo-piperazin-4-ium-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)C[NH+](CC3)CC4(CC4)C
Canonical_SMILES	C=CC(=O)N(CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@@H+](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/p+1/fC27H36N5O3/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;3.9601,-10.7015,0;3.9622,-9.7015,0;-.0109,-5.9965,0;-.0153,-7.0016,0;3.093,-10.1996,0;2.607,-3.5079,0;1.9658,-11.5382,0;-4.3308,.494,0;.8631,-4.5027,0;1.9714,-8.8563,0;-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;4.4524,-10.7892,0;3.7885,-11.1711,0;3.7926,-9.2311,0;4.4548,-9.6159,0;-.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;2.3482,-11.8603,0;1.5833,-11.2162,0;1.6437,-11.9207,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;1.5876,-9.1767,0;2.3552,-8.5358,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;.5261,-7.8939,0;
Duplicates	CHEMBL5186635_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186635_p7.sdf