CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195111_p7 (2537785)

Formula C₂₇H₃₆N₅

MW 430.62

InChIKey JOMAQZBRNOEVQX-PCAVSPFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.935

PSA 66.45

MR 140.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.40628

PM7_Total_Energy_ev -4727.5974

PM7_Electronic_Energy_ev -49121.94669

PM7_Dipole_Debye 13.02231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.747

PM7_LUMO_Energy_ev -2.885

PM7_COSMO_Area_square_ang 426.45

PM7_COSMO_Volue_cubic_ang 572.88

PM7_Electron_Affinity_ev 2.885

PM7_Ionization_Energy_ev 10.747

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -6.816

PM7_Electronigativity_ev 6.816

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 5.909165097939455

OPENEYE_Name ~{N}4-(4-phenylphenyl)-~{N}2-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)c2ccc(cc2)Nc3ccnc(n3)NCCC4CC([NH2+]C(C4)(C)C)(C)C

Canonical_SMILES CC1(C)CC(CCNc2nccc(n2)Nc2ccc(cc2)c2ccccc2)CC([NH2+]1)(C)C

InChI 1/C27H35N5/c1-26(2)18-20(19-27(3,4)32-26)14-16-28-25-29-17-15-24(31-25)30-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,15,17,20,32H,14,16,18-19H2,1-4H3,(H2,28,29,30,31)/p+1/fC27H36N5/h28,30,32H/q+1

InChI_3D 1S/C27H35N5/c1-26(2)18-20(19-27(3,4)32-26)14-16-28-25-29-17-15-24(31-25)30-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,15,17,20,32H,14,16,18-19H2,1-4H3,(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,26,10,27,11,17,18,19,12,13,14,15,16,20,21,32,28,31,29,30/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7s12;s8d9;s10;;;;s17s18;s17;s18;s20;s20;s21;s21;s19;s26;s11d16;d15s16;s20s21;s14s15;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;s30;/rC:6.0816,-4.508,0;6.0845,-3.508,0;5.217,-5.0105,0;5.2139,-3.0054,0;4.3464,-4.5079,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;;0,1.0051,0;4.3405,-3.5028,0;3.4745,-3.0028,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;2.9593,5.44,0;1.6259,4.3299,0;2.6109,4.5026,0;2.3162,6.2125,0;.9828,5.1024,0;3.8368,7.0786,0;1.7305,7.8616,0;-.5328,5.9773,0;-.1446,3.7639,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.3246,6.0476,0;.8674,-1.4976,0;2.6023,1.5026,0;6.5146,-4.758,0;6.5178,-3.2586,0;5.2177,-5.5105,0;5.2154,-2.5054,0;3.9142,-4.7592,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4327,-.2506,0;-.4337,1.2538,0;3.3909,5.1875,0;3.2825,5.8214,0;1.1922,4.0811,0;1.796,3.8597,0;3.1029,4.4134,0;4.0842,6.6442,0;4.2712,7.3261,0;3.5893,7.5131,0;2.2016,8.0289,0;1.2593,7.6942,0;1.5631,8.3327,0;-.2829,6.4103,0;-.7828,5.5442,0;-.9659,6.2272,0;-.527,4.0861,0;.2378,3.4418,0;-.4668,3.3815,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;1.3275,6.5476,0;.4344,-1.7476,0;3.0346,1.2513,0;.8324,6.1354,0;

Duplicates CHEMBL5195111_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.sdf

Formula	C₂₇H₃₆N₅
MW	430.62
InChIKey	JOMAQZBRNOEVQX-PCAVSPFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.935
PSA	66.45
MR	140.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.40628
PM7_Total_Energy_ev	-4727.5974
PM7_Electronic_Energy_ev	-49121.94669
PM7_Dipole_Debye	13.02231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.747
PM7_LUMO_Energy_ev	-2.885
PM7_COSMO_Area_square_ang	426.45
PM7_COSMO_Volue_cubic_ang	572.88
PM7_Electron_Affinity_ev	2.885
PM7_Ionization_Energy_ev	10.747
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-6.816
PM7_Electronigativity_ev	6.816
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	5.909165097939455
OPENEYE_Name	~{N}4-(4-phenylphenyl)-~{N}2-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)c2ccc(cc2)Nc3ccnc(n3)NCCC4CC([NH2+]C(C4)(C)C)(C)C
Canonical_SMILES	CC1(C)CC(CCNc2nccc(n2)Nc2ccc(cc2)c2ccccc2)CC([NH2+]1)(C)C
InChI	1/C27H35N5/c1-26(2)18-20(19-27(3,4)32-26)14-16-28-25-29-17-15-24(31-25)30-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,15,17,20,32H,14,16,18-19H2,1-4H3,(H2,28,29,30,31)/p+1/fC27H36N5/h28,30,32H/q+1
InChI_3D	1S/C27H35N5/c1-26(2)18-20(19-27(3,4)32-26)14-16-28-25-29-17-15-24(31-25)30-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,15,17,20,32H,14,16,18-19H2,1-4H3,(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,26,10,27,11,17,18,19,12,13,14,15,16,20,21,32,28,31,29,30/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(26,27)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7s12;s8d9;s10;;;;s17s18;s17;s18;s20;s20;s21;s21;s19;s26;s11d16;d15s16;s20s21;s14s15;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;s30;/rC:6.0816,-4.508,0;6.0845,-3.508,0;5.217,-5.0105,0;5.2139,-3.0054,0;4.3464,-4.5079,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;;0,1.0051,0;4.3405,-3.5028,0;3.4745,-3.0028,0;1.7334,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;2.9593,5.44,0;1.6259,4.3299,0;2.6109,4.5026,0;2.3162,6.2125,0;.9828,5.1024,0;3.8368,7.0786,0;1.7305,7.8616,0;-.5328,5.9773,0;-.1446,3.7639,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.3246,6.0476,0;.8674,-1.4976,0;2.6023,1.5026,0;6.5146,-4.758,0;6.5178,-3.2586,0;5.2177,-5.5105,0;5.2154,-2.5054,0;3.9142,-4.7592,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4327,-.2506,0;-.4337,1.2538,0;3.3909,5.1875,0;3.2825,5.8214,0;1.1922,4.0811,0;1.796,3.8597,0;3.1029,4.4134,0;4.0842,6.6442,0;4.2712,7.3261,0;3.5893,7.5131,0;2.2016,8.0289,0;1.2593,7.6942,0;1.5631,8.3327,0;-.2829,6.4103,0;-.7828,5.5442,0;-.9659,6.2272,0;-.527,4.0861,0;.2378,3.4418,0;-.4668,3.3815,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;1.3275,6.5476,0;.4344,-1.7476,0;3.0346,1.2513,0;.8324,6.1354,0;
Duplicates	CHEMBL5195111_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195111_p7.sdf