CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101868_s0_p0 (2007)

Formula C₂₂H₂₇N₅O₃

MW 409.49

InChIKey BSIBGXRENHGRJA-SPEPDGBUNA-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 1.41

logP 3.4197

PSA 91.77

MR 117.389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.75354

PM7_Total_Energy_ev -4881.73023

PM7_Electronic_Energy_ev -38681.58889

PM7_Dipole_Debye 4.27294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.069

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 456.95

PM7_COSMO_Volue_cubic_ang 498.05

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.069

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.3023709311373364

OPENEYE_Name (2~{R})-1-(dimethylamino)-3-[4-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol

SMILES c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)OC

Canonical_SMILES COc1ccccc1Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O

InChI 1/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H

InChI_3D 1S/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,20,21,10,11,22,13,12,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;s7d8;d6s12;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s14s19;s13s21;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:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;2.6054,-3.4976,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-5.2135,7.0005,0;-4.3518,8.503,0;.8689,-4.5053,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;.8659,-3.5053,0;-.8791,5.513,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;2.6083,-3.9976,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.9622,6.5682,0;-5.4647,7.4327,0;-5.6458,6.7492,0;-4.8518,8.5015,0;-3.8518,8.5044,0;-4.3533,9.003,0;1.3689,-4.5038,0;.3689,-4.5068,0;.8703,-5.0053,0;-3.7302,6.5717,0;-3.2327,7.4392,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;

Duplicates CHEMBL101868_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.sdf

Formula	C₂₂H₂₇N₅O₃
MW	409.49
InChIKey	BSIBGXRENHGRJA-SPEPDGBUNA-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	1.41
logP	3.4197
PSA	91.77
MR	117.389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.75354
PM7_Total_Energy_ev	-4881.73023
PM7_Electronic_Energy_ev	-38681.58889
PM7_Dipole_Debye	4.27294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.069
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	456.95
PM7_COSMO_Volue_cubic_ang	498.05
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.069
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.3023709311373364
OPENEYE_Name	(2~{R})-1-(dimethylamino)-3-[4-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILES	c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)OC
Canonical_SMILES	COc1ccccc1Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O
InChI	1/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H
InChI_3D	1S/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,20,21,10,11,22,13,12,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;s7d8;d6s12;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s14s19;s13s21;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:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;2.6054,-3.4976,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-5.2135,7.0005,0;-4.3518,8.503,0;.8689,-4.5053,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;.8659,-3.5053,0;-.8791,5.513,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;2.6083,-3.9976,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.9622,6.5682,0;-5.4647,7.4327,0;-5.6458,6.7492,0;-4.8518,8.5015,0;-3.8518,8.5044,0;-4.3533,9.003,0;1.3689,-4.5038,0;.3689,-4.5068,0;.8703,-5.0053,0;-3.7302,6.5717,0;-3.2327,7.4392,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;
Duplicates	CHEMBL101868_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p0.sdf