CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195006_p0 (2537673)

Formula C₂₆H₃₂ClN₆O₂P

MW 527

InChIKey LAEFTIDFPBRZML-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.6034

PSA 101.22

MR 154.996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.03649

PM7_Total_Energy_ev -5774.56099

PM7_Electronic_Energy_ev -54668.25888

PM7_Dipole_Debye 7.32679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.677

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 514.98

PM7_COSMO_Volue_cubic_ang 613.63

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 7.677

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.04

PM7_Electronigativity_ev 4.04

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 2.243827330217212

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC5(CC4)CNC5)Cl)P(=O)(C)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)CNC2

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)/f/h30-31H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9332,0,0;-3.1083,4.1087,0;-4.2564,-.4336,0;

Duplicates CHEMBL5195006_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.sdf

Formula	C₂₆H₃₂ClN₆O₂P
MW	527
InChIKey	LAEFTIDFPBRZML-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.6034
PSA	101.22
MR	154.996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.03649
PM7_Total_Energy_ev	-5774.56099
PM7_Electronic_Energy_ev	-54668.25888
PM7_Dipole_Debye	7.32679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.677
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	514.98
PM7_COSMO_Volue_cubic_ang	613.63
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	7.677
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.04
PM7_Electronigativity_ev	4.04
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	2.243827330217212
OPENEYE_Name	5-chloro-~{N}2-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-methoxy-phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC5(CC4)CNC5)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)CNC2
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)/f/h30-31H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9332,0,0;-3.1083,4.1087,0;-4.2564,-.4336,0;
Duplicates	CHEMBL5195006_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195006_p0.sdf