CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198211_s0_p7 (2541136)

Formula C₂₆H₃₆N₆O₃P

MW 511.58

InChIKey JRMHQPNODYUUTP-OFXROILBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 6.3362

PSA 112.51

MR 148.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.29484

PM7_Total_Energy_ev -5853.15052

PM7_Electronic_Energy_ev -61714.61083

PM7_Dipole_Debye 5.39882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.799

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 467.16

PM7_COSMO_Volue_cubic_ang 612.37

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 10.799

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -7.257

PM7_Electronigativity_ev 7.257

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 7.434224872953134

OPENEYE_Name ~{N}1-[(~{R})-diethoxyphosphoryl(piperidin-1-ium-1-yl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC([NH+]4CCCCC4)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H]([NH+]1CCCCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/p+1/fC26H36N6O3P/h31-32H/q+1

InChI_3D 1S/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/p+1/t26-/m1/s1

AuxInfo 1/1/N:22,23,21,24,25,16,17,18,1,2,3,4,5,7,8,19,20,6,9,11,10,12,14,13,15,26,27,28,32,29,31,30,33,34,35,36/E:(1,2)(4,5)(7,8)(16,17)(34,35)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;;s2d9;s3;s4d6;s6d11;s5s10;;;s16;s16;s17;s18;s11;;;s22;s23;;d7s9;s8d15;d14s15;s19s20s26;s13s15;s12s26;;s24;s25;s26d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;s30;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;-1.341,6.1768,0;-.4016,6.5197,0;-1.5194,5.1928,0;.3672,5.872,0;-.7507,4.5452,0;6.0667,1.5076,0;2.9466,7.8815,0;5.9465,4.8814,0;2.9466,6.8815,0;4.9465,4.8814,0;1.9465,4.8815,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;.1965,4.8815,0;4.3332,.4948,0;1.9465,3.8815,0;2.9465,3.8815,0;2.9465,5.8815,0;3.9465,4.8815,0;2.9465,4.8815,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.841,6.1783,0;-1.4273,6.6693,0;-.6515,6.9527,0;-.0182,6.8407,0;-1.7707,4.7605,0;-1.9886,5.3657,0;.6172,6.3051,0;.8374,5.702,0;-.5032,4.1107,0;-1.135,4.2253,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;3.4466,7.8815,0;2.4466,7.8815,0;2.9466,8.3815,0;5.9465,4.3814,0;5.9465,5.3814,0;6.4465,4.8814,0;2.4466,6.8815,0;3.4466,6.8815,0;4.9465,5.3814,0;4.9465,4.3814,0;1.9465,5.3815,0;4.7666,.2454,0;1.5135,3.6315,0;.2814,4.3888,0;

Duplicates CHEMBL5198211_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.sdf

Formula	C₂₆H₃₆N₆O₃P
MW	511.58
InChIKey	JRMHQPNODYUUTP-OFXROILBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	6.3362
PSA	112.51
MR	148.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.29484
PM7_Total_Energy_ev	-5853.15052
PM7_Electronic_Energy_ev	-61714.61083
PM7_Dipole_Debye	5.39882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.799
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	467.16
PM7_COSMO_Volue_cubic_ang	612.37
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	10.799
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-7.257
PM7_Electronigativity_ev	7.257
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	7.434224872953134
OPENEYE_Name	~{N}1-[(~{R})-diethoxyphosphoryl(piperidin-1-ium-1-yl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC([NH+]4CCCCC4)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H]([NH+]1CCCCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/p+1/fC26H36N6O3P/h31-32H/q+1
InChI_3D	1S/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/p+1/t26-/m1/s1
AuxInfo	1/1/N:22,23,21,24,25,16,17,18,1,2,3,4,5,7,8,19,20,6,9,11,10,12,14,13,15,26,27,28,32,29,31,30,33,34,35,36/E:(1,2)(4,5)(7,8)(16,17)(34,35)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;;s2d9;s3;s4d6;s6d11;s5s10;;;s16;s16;s17;s18;s11;;;s22;s23;;d7s9;s8d15;d14s15;s19s20s26;s13s15;s12s26;;s24;s25;s26d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;s30;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;-1.341,6.1768,0;-.4016,6.5197,0;-1.5194,5.1928,0;.3672,5.872,0;-.7507,4.5452,0;6.0667,1.5076,0;2.9466,7.8815,0;5.9465,4.8814,0;2.9466,6.8815,0;4.9465,4.8814,0;1.9465,4.8815,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;.1965,4.8815,0;4.3332,.4948,0;1.9465,3.8815,0;2.9465,3.8815,0;2.9465,5.8815,0;3.9465,4.8815,0;2.9465,4.8815,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.841,6.1783,0;-1.4273,6.6693,0;-.6515,6.9527,0;-.0182,6.8407,0;-1.7707,4.7605,0;-1.9886,5.3657,0;.6172,6.3051,0;.8374,5.702,0;-.5032,4.1107,0;-1.135,4.2253,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;3.4466,7.8815,0;2.4466,7.8815,0;2.9466,8.3815,0;5.9465,4.3814,0;5.9465,5.3814,0;6.4465,4.8814,0;2.4466,6.8815,0;3.4466,6.8815,0;4.9465,5.3814,0;4.9465,4.3814,0;1.9465,5.3815,0;4.7666,.2454,0;1.5135,3.6315,0;.2814,4.3888,0;
Duplicates	CHEMBL5198211_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p7.sdf