CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101052_s0_p7 (1116)

Formula C₂₂H₂₈N₅O₃

MW 410.5

InChIKey ACISHMVGWWWZAU-IMBJDDTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.0026

PSA 92.97

MR 118.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.16761

PM7_Total_Energy_ev -4888.6662

PM7_Electronic_Energy_ev -41371.60017

PM7_Dipole_Debye 24.07142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 452.64

PM7_COSMO_Volue_cubic_ang 508.41

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 5.68

PM7_Global_Hardness_ev 2.84

PM7_Global_Softness_ev 0.352112676056338

PM7_Chemical_Potential_ev -7.171

PM7_Electronigativity_ev 7.171

PM7_Back_Donation_Energy_ev -0.71

PM7_Electrophilicity_ev 9.0533875

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethyl-ammonium

SMILES c1cc(ccc1Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC

Canonical_SMILES COc1ccc(cc1)Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](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)/p+1/fC22H28N5O3/h24-25,27H/q+1

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)/p+1/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:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:2.38,-3.3726,0;3.2475,-1.8701,0;3.4611,.0001,0;4.3329,1.5001,0;3.2506,-3.8752,0;4.1181,-2.3727,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;4.124,-3.3778,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;4.99,-4.8778,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;4.99,-3.8778,0;6.0696,-.5126,0;1.9467,-3.622,0;3.2468,-1.3701,0;3.027,-.248,0;4.3336,2.0001,0;3.2491,-4.3752,0;4.5503,-2.1214,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;4.49,-4.8778,0;5.49,-4.8778,0;4.99,-5.3778,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;.4344,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL101052_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.sdf

Formula	C₂₂H₂₈N₅O₃
MW	410.5
InChIKey	ACISHMVGWWWZAU-IMBJDDTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.0026
PSA	92.97
MR	118.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.16761
PM7_Total_Energy_ev	-4888.6662
PM7_Electronic_Energy_ev	-41371.60017
PM7_Dipole_Debye	24.07142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	452.64
PM7_COSMO_Volue_cubic_ang	508.41
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	5.68
PM7_Global_Hardness_ev	2.84
PM7_Global_Softness_ev	0.352112676056338
PM7_Chemical_Potential_ev	-7.171
PM7_Electronigativity_ev	7.171
PM7_Back_Donation_Energy_ev	-0.71
PM7_Electrophilicity_ev	9.0533875
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](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)/p+1/fC22H28N5O3/h24-25,27H/q+1
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)/p+1/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:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:2.38,-3.3726,0;3.2475,-1.8701,0;3.4611,.0001,0;4.3329,1.5001,0;3.2506,-3.8752,0;4.1181,-2.3727,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;4.124,-3.3778,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;4.99,-4.8778,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;4.99,-3.8778,0;6.0696,-.5126,0;1.9467,-3.622,0;3.2468,-1.3701,0;3.027,-.248,0;4.3336,2.0001,0;3.2491,-4.3752,0;4.5503,-2.1214,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;4.49,-4.8778,0;5.49,-4.8778,0;4.99,-5.3778,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;.4344,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL101052_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101052_s0_p7.sdf