CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101311_s0_p0 (1397)

Formula C₂₁H₂₃Cl₂N₅O₂

MW 448.35

InChIKey GNLAGGCSJGJECE-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

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 2.86

logP 4.7179

PSA 82.54

MR 120.917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.76248

PM7_Total_Energy_ev -4943.92127

PM7_Electronic_Energy_ev -41191.26168

PM7_Dipole_Debye 3.42438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 445.58

PM7_COSMO_Volue_cubic_ang 519.02

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.75709584632064

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

SMILES c1cc(ccc1Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)OCC(CN(C)C)O

Canonical_SMILES CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C

InChI 1/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/f/h25-26H

InChI_3D 1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

AuxInfo 1/1/N:17,18,5,1,2,3,4,6,7,9,8,19,20,13,10,21,12,14,11,15,16,29,30,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;;s19s20;s9d16;d15s16;s11s15;s10s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.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;-3.2478,-1.8649,0;.2194,-3.8803,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.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;1.3004,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;

Duplicates CHEMBL101311_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.sdf

Formula	C₂₁H₂₃Cl₂N₅O₂
MW	448.35
InChIKey	GNLAGGCSJGJECE-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
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	2.86
logP	4.7179
PSA	82.54
MR	120.917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.76248
PM7_Total_Energy_ev	-4943.92127
PM7_Electronic_Energy_ev	-41191.26168
PM7_Dipole_Debye	3.42438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	445.58
PM7_COSMO_Volue_cubic_ang	519.02
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.75709584632064
OPENEYE_Name	(2~{R})-1-[4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILES	c1cc(ccc1Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)OCC(CN(C)C)O
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C
InChI	1/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/f/h25-26H
InChI_3D	1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
AuxInfo	1/1/N:17,18,5,1,2,3,4,6,7,9,8,19,20,13,10,21,12,14,11,15,16,29,30,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;;s19s20;s9d16;d15s16;s11s15;s10s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.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;-3.2478,-1.8649,0;.2194,-3.8803,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.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;1.3004,-1.7476,0;2.6037,2.0026,0;7.3125,-2.9492,0;
Duplicates	CHEMBL101311_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p0.sdf