CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195006_p7 (2537674)

Formula C₂₆H₃₃ClN₆O₂P

MW 528.01

InChIKey LAEFTIDFPBRZML-YBCYISFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.8176

PSA 105.8

MR 155.958

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.92546

PM7_Total_Energy_ev -5781.42415

PM7_Electronic_Energy_ev -55072.8323

PM7_Dipole_Debye 42.29529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 516.52

PM7_COSMO_Volue_cubic_ang 621.07

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 5.737

PM7_Global_Hardness_ev 2.8685

PM7_Global_Softness_ev 0.3486142583231654

PM7_Chemical_Potential_ev -6.8565

PM7_Electronigativity_ev 6.8565

PM7_Back_Donation_Energy_ev -0.717125

PM7_Electrophilicity_ev 8.19445568241241

OPENEYE_Name ~{N}2-[4-(7-aza-2-azoniaspiro[3.5]nonan-7-yl)-2-methoxy-phenyl]-5-chloro-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC5(CC4)C[NH2+]C5)Cl)P(=O)(C)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)C[NH2+]C2

InChI 1/C26H32ClN6O2P/c1-35-22-14-18(33-12-10-26(11-13-33)16-28-17-26)8-9-20(22)31-25-29-15-19(27)24(32-25)30-21-6-4-5-7-23(21)36(2,3)34/h4-9,14-15,28H,10-13,16-17H2,1-3H3,(H2,29,30,31,32)/p+1/fC26H33ClN6O2P/h28,30-31H/q+1

InChI_3D 1S/C26H32ClN6O2P/c1-35-22-14-18(33-12-10-26(11-13-33)16-28-17-26)8-9-20(22)31-25-29-15-19(27)24(32-25)30-21-6-4-5-7-23(21)36(2,3)34/h4-9,14-15,28H,10-13,16-17H2,1-3H3,(H2,29,30,31,32)/p+1

AuxInfo 1/1/N:24,25,26,1,2,4,6,3,5,17,18,19,20,7,8,21,22,9,14,10,11,12,13,15,16,23,36,29,27,31,32,28,30,33,34,35/E:(2,3)(10,11)(12,13)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;d8;s14;;;;s17;s18;;;s17s18s21s22;;;;s8d16;d15s16;s21s22;s9s19s20;s11s15;s10s16;;s12s24;s13s25s26d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s31;s32;s29;/rC:-5.6033,5.8525,0;-5.1032,6.7185,0;-1.5025,.8632,0;-5.1083,4.9835,0;-2.5025,.8662,0;-4.098,6.7155,0;-1.5026,-.8719,0;-5.9998,1.7424,0;-1,-.0014,0;-3.0052,-.0043,0;-4.1031,4.9806,0;-2.5078,-.8778,0;-3.5929,5.8466,0;-5.4921,2.6099,0;-4.4922,2.6012,0;-4.5025,.8662,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;2.0111,0,0;-2.5079,-2.6098,0;-2.59,6.8436,0;-2.5958,4.8436,0;-5.5075,.8663,0;-3.9949,1.7337,0;3.4332,0,0;;-3.6083,4.1116,0;-4.0051,-.0013,0;-1.5929,5.8407,0;-3.0078,-1.7438,0;-2.5929,5.8436,0;-5.9858,3.4795,0;-6.1033,5.8539,0;-5.3526,7.1519,0;-1.2525,1.2962,0;-5.3602,4.5516,0;-2.7519,1.2996,0;-3.8481,7.1486,0;-1.2514,-1.3042,0;-6.4998,1.7468,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-2.0748,-2.3599,0;-2.9409,-2.8598,0;-2.2579,-3.0429,0;-3.09,6.8451,0;-2.09,6.8421,0;-2.5885,7.3436,0;-2.0958,4.8422,0;-3.0958,4.8451,0;-2.5973,4.3436,0;3.7868,.3535,0;-3.1083,4.1087,0;-4.2564,-.4336,0;3.7868,-.3536,0;

Duplicates CHEMBL5195006_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.sdf

Formula	C₂₆H₃₃ClN₆O₂P
MW	528.01
InChIKey	LAEFTIDFPBRZML-YBCYISFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.8176
PSA	105.8
MR	155.958
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.92546
PM7_Total_Energy_ev	-5781.42415
PM7_Electronic_Energy_ev	-55072.8323
PM7_Dipole_Debye	42.29529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	516.52
PM7_COSMO_Volue_cubic_ang	621.07
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	5.737
PM7_Global_Hardness_ev	2.8685
PM7_Global_Softness_ev	0.3486142583231654
PM7_Chemical_Potential_ev	-6.8565
PM7_Electronigativity_ev	6.8565
PM7_Back_Donation_Energy_ev	-0.717125
PM7_Electrophilicity_ev	8.19445568241241
OPENEYE_Name	~{N}2-[4-(7-aza-2-azoniaspiro[3.5]nonan-7-yl)-2-methoxy-phenyl]-5-chloro-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC5(CC4)C[NH2+]C5)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)C[NH2+]C2
InChI	1/C26H32ClN6O2P/c1-35-22-14-18(33-12-10-26(11-13-33)16-28-17-26)8-9-20(22)31-25-29-15-19(27)24(32-25)30-21-6-4-5-7-23(21)36(2,3)34/h4-9,14-15,28H,10-13,16-17H2,1-3H3,(H2,29,30,31,32)/p+1/fC26H33ClN6O2P/h28,30-31H/q+1
InChI_3D	1S/C26H32ClN6O2P/c1-35-22-14-18(33-12-10-26(11-13-33)16-28-17-26)8-9-20(22)31-25-29-15-19(27)24(32-25)30-21-6-4-5-7-23(21)36(2,3)34/h4-9,14-15,28H,10-13,16-17H2,1-3H3,(H2,29,30,31,32)/p+1
AuxInfo	1/1/N:24,25,26,1,2,4,6,3,5,17,18,19,20,7,8,21,22,9,14,10,11,12,13,15,16,23,36,29,27,31,32,28,30,33,34,35/E:(2,3)(10,11)(12,13)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;d8;s14;;;;s17;s18;;;s17s18s21s22;;;;s8d16;d15s16;s21s22;s9s19s20;s11s15;s10s16;;s12s24;s13s25s26d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s31;s32;s29;/rC:-5.6033,5.8525,0;-5.1032,6.7185,0;-1.5025,.8632,0;-5.1083,4.9835,0;-2.5025,.8662,0;-4.098,6.7155,0;-1.5026,-.8719,0;-5.9998,1.7424,0;-1,-.0014,0;-3.0052,-.0043,0;-4.1031,4.9806,0;-2.5078,-.8778,0;-3.5929,5.8466,0;-5.4921,2.6099,0;-4.4922,2.6012,0;-4.5025,.8662,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;2.0111,0,0;-2.5079,-2.6098,0;-2.59,6.8436,0;-2.5958,4.8436,0;-5.5075,.8663,0;-3.9949,1.7337,0;3.4332,0,0;;-3.6083,4.1116,0;-4.0051,-.0013,0;-1.5929,5.8407,0;-3.0078,-1.7438,0;-2.5929,5.8436,0;-5.9858,3.4795,0;-6.1033,5.8539,0;-5.3526,7.1519,0;-1.2525,1.2962,0;-5.3602,4.5516,0;-2.7519,1.2996,0;-3.8481,7.1486,0;-1.2514,-1.3042,0;-6.4998,1.7468,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-2.0748,-2.3599,0;-2.9409,-2.8598,0;-2.2579,-3.0429,0;-3.09,6.8451,0;-2.09,6.8421,0;-2.5885,7.3436,0;-2.0958,4.8422,0;-3.0958,4.8451,0;-2.5973,4.3436,0;3.7868,.3535,0;-3.1083,4.1087,0;-4.2564,-.4336,0;3.7868,-.3536,0;
Duplicates	CHEMBL5195006_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p7.sdf