CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191642_p7 (2533980)

Formula C₂₆H₃₈N₅O₃

MW 468.62

InChIKey RGMUAZLYPDCYCE-DDDGTNLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 10

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 1.89

logP 3.0894

PSA 80.07

MR 141.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.67911

PM7_Total_Energy_ev -5517.27695

PM7_Electronic_Energy_ev -56391.3658

PM7_Dipole_Debye 16.58719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 456.92

PM7_COSMO_Volue_cubic_ang 612.55

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 7.05930945775536

OPENEYE_Name ~{N}-[2-[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-2-oxo-piperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-acetamide

SMILES c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C)C)C)CN3C(=O)C[NH+](CC3)CC(C)(C)C

Canonical_SMILES CN(C(=O)C)CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@H+](CC1=O)CC(C)(C)C

InChI 1/C26H37N5O3/c1-19-13-21(25-23(14-27-18-28-25)34-12-11-29(6)20(2)32)7-8-22(19)15-31-10-9-30(16-24(31)33)17-26(3,4)5/h7-8,13-14,18H,9-12,15-17H2,1-6H3/p+1/fC26H38N5O3/h30H/q+1

InChI_3D 1S/C26H37N5O3/c1-19-13-21(25-23(14-27-18-28-25)34-12-11-29(6)20(2)32)7-8-22(19)15-31-10-9-30(16-24(31)33)17-26(3,4)5/h7-8,13-14,18H,9-12,15-17H2,1-6H3/p+1

AuxInfo 1/1/N:16,17,18,19,20,21,1,2,15,14,24,25,3,4,22,13,23,5,8,12,6,7,9,11,10,26,27,28,31,30,29,33,32,34/E:(3,4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;s11;;s14;s8;s12;;;;;s7;;;s24;s18s19s20s23;s4d5;s5d10;s11s14s22;s13s15s23;s12s21s24;d11;d12;s9s25;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/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;-.0109,-5.9965,0;-3.4669,1.9952,0;-.0153,-7.0016,0;1.7239,-6.0041,0;1.7195,-7.0092,0;2.607,-3.5079,0;-4.3336,2.494,0;-1.093,-9.7988,0;-1.2073,-8.3892,0;.3166,-9.6845,0;-4.3308,.494,0;.8631,-4.5027,0;.2022,-8.2749,0;-2.5988,.4964,0;-1.732,-.0024,0;-.4454,-9.0368,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;-.874,-5.4915,0;-2.6015,2.4964,0;-.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;-.5071,-6.9117,0;-.1902,-7.47,0;2.216,-6.0927,0;1.8961,-5.5347,0;1.8902,-7.4792,0;2.2121,-6.9236,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-4.0842,2.9274,0;-4.583,2.0607,0;-4.7669,2.7434,0;-1.474,-9.475,0;-.712,-10.1226,0;-1.4168,-10.1798,0;-.8835,-8.0082,0;-1.5312,-8.7702,0;-1.5883,-8.0654,0;-.0072,-10.0654,0;.6404,-9.3035,0;.6976,-10.0083,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.5832,-8.5987,0;-.1787,-7.9511,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;1.1703,-7.8967,0;

Duplicates CHEMBL5191642_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.sdf

Formula	C₂₆H₃₈N₅O₃
MW	468.62
InChIKey	RGMUAZLYPDCYCE-DDDGTNLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	10
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	1.89
logP	3.0894
PSA	80.07
MR	141.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.67911
PM7_Total_Energy_ev	-5517.27695
PM7_Electronic_Energy_ev	-56391.3658
PM7_Dipole_Debye	16.58719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	456.92
PM7_COSMO_Volue_cubic_ang	612.55
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	7.05930945775536
OPENEYE_Name	~{N}-[2-[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-2-oxo-piperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]pyrimidin-5-yl]oxyethyl]-~{N}-methyl-acetamide
SMILES	c1cc(c(cc1c2c(cncn2)OCCN(C(=O)C)C)C)CN3C(=O)C[NH+](CC3)CC(C)(C)C
Canonical_SMILES	CN(C(=O)C)CCOc1cncnc1c1ccc(c(c1)C)CN1CC[N@H+](CC1=O)CC(C)(C)C
InChI	1/C26H37N5O3/c1-19-13-21(25-23(14-27-18-28-25)34-12-11-29(6)20(2)32)7-8-22(19)15-31-10-9-30(16-24(31)33)17-26(3,4)5/h7-8,13-14,18H,9-12,15-17H2,1-6H3/p+1/fC26H38N5O3/h30H/q+1
InChI_3D	1S/C26H37N5O3/c1-19-13-21(25-23(14-27-18-28-25)34-12-11-29(6)20(2)32)7-8-22(19)15-31-10-9-30(16-24(31)33)17-26(3,4)5/h7-8,13-14,18H,9-12,15-17H2,1-6H3/p+1
AuxInfo	1/1/N:16,17,18,19,20,21,1,2,15,14,24,25,3,4,22,13,23,5,8,12,6,7,9,11,10,26,27,28,31,30,29,33,32,34/E:(3,4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s6s9;;;s11;;s14;s8;s12;;;;;s7;;;s24;s18s19s20s23;s4d5;s5d10;s11s14s22;s13s15s23;s12s21s24;d11;d12;s9s25;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/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;-.0109,-5.9965,0;-3.4669,1.9952,0;-.0153,-7.0016,0;1.7239,-6.0041,0;1.7195,-7.0092,0;2.607,-3.5079,0;-4.3336,2.494,0;-1.093,-9.7988,0;-1.2073,-8.3892,0;.3166,-9.6845,0;-4.3308,.494,0;.8631,-4.5027,0;.2022,-8.2749,0;-2.5988,.4964,0;-1.732,-.0024,0;-.4454,-9.0368,0;.8674,1.5126,0;1.7348,0,0;.8587,-5.5027,0;.8499,-7.5129,0;-3.4655,.9952,0;-.874,-5.4915,0;-2.6015,2.4964,0;-.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;-.5071,-6.9117,0;-.1902,-7.47,0;2.216,-6.0927,0;1.8961,-5.5347,0;1.8902,-7.4792,0;2.2121,-6.9236,0;2.3563,-3.9405,0;2.8576,-3.0752,0;3.0396,-3.7585,0;-4.0842,2.9274,0;-4.583,2.0607,0;-4.7669,2.7434,0;-1.474,-9.475,0;-.712,-10.1226,0;-1.4168,-10.1798,0;-.8835,-8.0082,0;-1.5312,-8.7702,0;-1.5883,-8.0654,0;-.0072,-10.0654,0;.6404,-9.3035,0;.6976,-10.0083,0;-4.5814,.9267,0;-4.0802,.0613,0;-4.7635,.2434,0;.3631,-4.5005,0;1.3631,-4.5049,0;.5832,-8.5987,0;-.1787,-7.9511,0;-2.3494,.9298,0;-2.8482,.063,0;-1.9815,-.4358,0;-1.4826,.431,0;1.1703,-7.8967,0;
Duplicates	CHEMBL5191642_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191642_p7.sdf