CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100664_s0_p7 (710)

Formula C₂₂H₂₈N₅O₃

MW 410.5

InChIKey PPVMYMZOVUTVPA-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 130.61941

PM7_Total_Energy_ev -4888.6375

PM7_Electronic_Energy_ev -41108.71704

PM7_Dipole_Debye 26.507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -4.344

PM7_COSMO_Area_square_ang 451.44

PM7_COSMO_Volue_cubic_ang 505.45

PM7_Electron_Affinity_ev 4.344

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 5.59

PM7_Global_Hardness_ev 2.795

PM7_Global_Softness_ev 0.35778175313059035

PM7_Chemical_Potential_ev -7.139

PM7_Electronigativity_ev 7.139

PM7_Back_Donation_Energy_ev -0.69875

PM7_Electrophilicity_ev 9.117230948121646

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

SMILES c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC

Canonical_SMILES COc1ccccc1Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O

InChI 1/C22H27N5O3/c1-27(2)14-17(28)15-30-18-10-8-16(9-11-18)24-22-23-13-12-21(26-22)25-19-6-4-5-7-20(19)29-3/h4-13,17,28H,14-15H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h24-25,27H/q+1

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

AuxInfo 1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,10,20,21,11,22,13,12,14,15,16,23,26,25,24,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s4d5;d3;s7d8;d6s12;s9;;;;;;;s20s21;s10d16;d15s16;s12s15;s11s16;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;s27;/rC:-1.5112,-3.8779,0;-2.3802,-3.3829,0;-.6452,-3.3778,0;3.4611,.0001,0;4.3329,1.5001,0;-2.3831,-2.3777,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-1.5171,-1.8675,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;-2.3876,-.37,0;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;-1.5201,-.8675,0;6.0696,-.5126,0;-1.5097,-4.3778,0;-2.8121,-3.6348,0;-.2118,-3.6271,0;3.027,-.248,0;4.3336,2.0001,0;-2.8176,-2.1303,0;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;-2.6363,-.8038,0;-2.1389,.0637,0;-2.8213,-.1213,0;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;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL100664_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.sdf

Formula	C₂₂H₂₈N₅O₃
MW	410.5
InChIKey	PPVMYMZOVUTVPA-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	130.61941
PM7_Total_Energy_ev	-4888.6375
PM7_Electronic_Energy_ev	-41108.71704
PM7_Dipole_Debye	26.507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-4.344
PM7_COSMO_Area_square_ang	451.44
PM7_COSMO_Volue_cubic_ang	505.45
PM7_Electron_Affinity_ev	4.344
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	5.59
PM7_Global_Hardness_ev	2.795
PM7_Global_Softness_ev	0.35778175313059035
PM7_Chemical_Potential_ev	-7.139
PM7_Electronigativity_ev	7.139
PM7_Back_Donation_Energy_ev	-0.69875
PM7_Electrophilicity_ev	9.117230948121646
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC
Canonical_SMILES	COc1ccccc1Nc1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O
InChI	1/C22H27N5O3/c1-27(2)14-17(28)15-30-18-10-8-16(9-11-18)24-22-23-13-12-21(26-22)25-19-6-4-5-7-20(19)29-3/h4-13,17,28H,14-15H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h24-25,27H/q+1
InChI_3D	1S/C22H27N5O3/c1-27(2)14-17(28)15-30-18-10-8-16(9-11-18)24-22-23-13-12-21(26-22)25-19-6-4-5-7-20(19)29-3/h4-13,17,28H,14-15H2,1-3H3,(H2,23,24,25,26)/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,10,20,21,11,22,13,12,14,15,16,23,26,25,24,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s4d5;d3;s7d8;d6s12;s9;;;;;;;s20s21;s10d16;d15s16;s12s15;s11s16;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;s27;/rC:-1.5112,-3.8779,0;-2.3802,-3.3829,0;-.6452,-3.3778,0;3.4611,.0001,0;4.3329,1.5001,0;-2.3831,-2.3777,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-1.5171,-1.8675,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;-2.3876,-.37,0;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;-1.5201,-.8675,0;6.0696,-.5126,0;-1.5097,-4.3778,0;-2.8121,-3.6348,0;-.2118,-3.6271,0;3.027,-.248,0;4.3336,2.0001,0;-2.8176,-2.1303,0;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;-2.6363,-.8038,0;-2.1389,.0637,0;-2.8213,-.1213,0;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;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL100664_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100664_s0_p7.sdf