CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101052_s0_p0 (1115)

Formula C₂₂H₂₇N₅O₃

MW 409.49

InChIKey ACISHMVGWWWZAU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 1.48

logP 3.4197

PSA 91.77

MR 117.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.87831

PM7_Total_Energy_ev -4881.77023

PM7_Electronic_Energy_ev -42200.58504

PM7_Dipole_Debye 4.5447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 425.42

PM7_COSMO_Volue_cubic_ang 519.78

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.252

PM7_Electronigativity_ev 4.252

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.300776787986765

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

SMILES c1cc(ccc1Nc2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O

InChI 1/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)/f/h24-25H

InChI_3D 1S/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,22,13,14,15,16,23,25,26,24,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s9;;;;;;;s20s21;s10d16;d15s16;s11s15;s12s16;s17s18s20;s22;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;3.4611,.0001,0;4.3329,1.5001,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3892,-3.3778,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;-3.2552,-4.8778,0;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;-3.2552,-3.8778,0;6.0696,-.5126,0;-.2119,-3.622,0;-1.512,-1.3701,0;3.027,-.248,0;4.3336,2.0001,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.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;-2.7552,-4.8778,0;-3.7552,-4.8778,0;-3.2552,-5.3778,0;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 CHEMBL101052_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.sdf

Formula	C₂₂H₂₇N₅O₃
MW	409.49
InChIKey	ACISHMVGWWWZAU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	1.48
logP	3.4197
PSA	91.77
MR	117.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.87831
PM7_Total_Energy_ev	-4881.77023
PM7_Electronic_Energy_ev	-42200.58504
PM7_Dipole_Debye	4.5447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	425.42
PM7_COSMO_Volue_cubic_ang	519.78
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.252
PM7_Electronigativity_ev	4.252
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.300776787986765
OPENEYE_Name	(2~{R})-1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILES	c1cc(ccc1Nc2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O
InChI	1/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)/f/h24-25H
InChI_3D	1S/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,22,13,14,15,16,23,25,26,24,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s9;;;;;;;s20s21;s10d16;d15s16;s11s15;s12s16;s17s18s20;s22;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;3.4611,.0001,0;4.3329,1.5001,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3892,-3.3778,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;-3.2552,-4.8778,0;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;-3.2552,-3.8778,0;6.0696,-.5126,0;-.2119,-3.622,0;-1.512,-1.3701,0;3.027,-.248,0;4.3336,2.0001,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.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;-2.7552,-4.8778,0;-3.7552,-4.8778,0;-3.2552,-5.3778,0;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	CHEMBL101052_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p0.sdf