CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101473_s0_p0 (1556)

Formula C₂₂H₂₇N₅O₂

MW 393.49

InChIKey RDLYLDRPPNVESE-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

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 1.92

logP 3.7195

PSA 82.54

MR 115.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.9023

PM7_Total_Energy_ev -4586.82956

PM7_Electronic_Energy_ev -38420.91714

PM7_Dipole_Debye 2.64116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 432.99

PM7_COSMO_Volue_cubic_ang 493.59

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.264650783289817

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

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

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

InChI 1/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/f/h24-25H

InChI_3D 1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,13,22,14,15,16,23,25,26,24,27,28,29/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s11;;s11;;;;;s20s21;s10d16;d15s16;s12s15;s13s16;s18s19s20;s22;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: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;-.8653,-.5012,0;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;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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 CHEMBL101473_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.sdf

Formula	C₂₂H₂₇N₅O₂
MW	393.49
InChIKey	RDLYLDRPPNVESE-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
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	1.92
logP	3.7195
PSA	82.54
MR	115.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.9023
PM7_Total_Energy_ev	-4586.82956
PM7_Electronic_Energy_ev	-38420.91714
PM7_Dipole_Debye	2.64116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	432.99
PM7_COSMO_Volue_cubic_ang	493.59
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.264650783289817
OPENEYE_Name	(2~{R})-1-[4-[(4-anilino-5-methyl-pyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILES	c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O)C
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)C)O)C
InChI	1/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/f/h24-25H
InChI_3D	1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,10,20,21,11,12,13,22,14,15,16,23,25,26,24,27,28,29/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s11;;s11;;;;;s20s21;s10d16;d15s16;s12s15;s13s16;s18s19s20;s22;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: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;-.8653,-.5012,0;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;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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	CHEMBL101473_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101473_s0_p0.sdf