CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100391_s0_p0 (411)

Formula C₂₁H₂₄ClN₅O₂

MW 413.91

InChIKey WVTQEDQHWYJROA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.0645

PSA 82.54

MR 115.907

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.47501

PM7_Total_Energy_ev -4690.21661

PM7_Electronic_Energy_ev -38377.42676

PM7_Dipole_Debye 4.74036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 433.02

PM7_COSMO_Volue_cubic_ang 494.55

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.593670792079208

OPENEYE_Name (2~{R})-1-[4-[(4-anilino-5-chloro-pyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol

SMILES c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)Cl

Canonical_SMILES CN(C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Cl)O)C

InChI 1/C21H24ClN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/f/h24-25H

InChI_3D 1S/C21H24ClN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,21,13,14,15,16,29,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;;;;s19s20;s10d16;d15s16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;.4344,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;

Duplicates CHEMBL100391_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.sdf

Formula	C₂₁H₂₄ClN₅O₂
MW	413.91
InChIKey	WVTQEDQHWYJROA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.0645
PSA	82.54
MR	115.907
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.47501
PM7_Total_Energy_ev	-4690.21661
PM7_Electronic_Energy_ev	-38377.42676
PM7_Dipole_Debye	4.74036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	433.02
PM7_COSMO_Volue_cubic_ang	494.55
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.593670792079208
OPENEYE_Name	(2~{R})-1-[4-[(4-anilino-5-chloro-pyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILES	c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)Cl
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Cl)O)C
InChI	1/C21H24ClN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/f/h24-25H
InChI_3D	1S/C21H24ClN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,21,13,14,15,16,29,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;;;;s19s20;s10d16;d15s16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;.4344,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;
Duplicates	CHEMBL100391_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100391_s0_p0.sdf