CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102136_s0_p7 (2303)

Formula C₂₂H₂₈N₅O₂

MW 394.5

InChIKey NBOVNLFVOZSRGZ-FDXVGVRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.3024

PSA 83.74

MR 117.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.66837

PM7_Total_Energy_ev -4594.00561

PM7_Electronic_Energy_ev -36397.01337

PM7_Dipole_Debye 34.74584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -4.346

PM7_COSMO_Area_square_ang 449.86

PM7_COSMO_Volue_cubic_ang 488.4

PM7_Electron_Affinity_ev 4.346

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 5.345

PM7_Global_Hardness_ev 2.6725

PM7_Global_Softness_ev 0.37418147801683815

PM7_Chemical_Potential_ev -7.0185

PM7_Electronigativity_ev 7.0185

PM7_Back_Donation_Energy_ev -0.668125

PM7_Electrophilicity_ev 9.215966744621142

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenoxy]propyl]-dimethyl-ammonium

SMILES c1cc(ccc1C)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)C)O)C

InChI 1/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O2/h25-27H/q+1

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

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,13,22,14,15,16,23,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;s7d8;d9;s9;s11;;;;;s20s21;d10s15;s10d16;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;s27;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;-.8791,5.513,0;5.3405,-7.5028,0;4.3405,-8.5028,0;4.3405,-6.5028,0;4.3405,-4.5028,0;4.3405,-5.5028,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3405,-7.5028,0;3.3405,-5.5028,0;4.3405,-3.5028,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;1.2971,-3.247,0;2.5973,-.9951,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.3791,5.5115,0;-.3791,5.5144,0;-.8805,6.013,0;5.3405,-7.0028,0;5.3405,-8.0028,0;5.8405,-7.5028,0;4.8405,-8.5028,0;3.8405,-8.5028,0;4.3405,-9.0028,0;4.8405,-6.5028,0;3.8405,-6.5028,0;3.8405,-4.5028,0;4.8405,-4.5028,0;4.8405,-5.5028,0;-1.2998,1.2513,0;.4344,-1.7476,0;3.0905,-5.9358,0;3.8405,-7.5028,0;

Duplicates CHEMBL102136_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.sdf

Formula	C₂₂H₂₈N₅O₂
MW	394.5
InChIKey	NBOVNLFVOZSRGZ-FDXVGVRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.3024
PSA	83.74
MR	117.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.66837
PM7_Total_Energy_ev	-4594.00561
PM7_Electronic_Energy_ev	-36397.01337
PM7_Dipole_Debye	34.74584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-4.346
PM7_COSMO_Area_square_ang	449.86
PM7_COSMO_Volue_cubic_ang	488.4
PM7_Electron_Affinity_ev	4.346
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	5.345
PM7_Global_Hardness_ev	2.6725
PM7_Global_Softness_ev	0.37418147801683815
PM7_Chemical_Potential_ev	-7.0185
PM7_Electronigativity_ev	7.0185
PM7_Back_Donation_Energy_ev	-0.668125
PM7_Electrophilicity_ev	9.215966744621142
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)C)O)C
InChI	1/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O2/h25-27H/q+1
InChI_3D	1S/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,13,22,14,15,16,23,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;s7d8;d9;s9;s11;;;;;s20s21;d10s15;s10d16;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;s27;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;1.7334,-1.9976,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;-.8791,5.513,0;5.3405,-7.5028,0;4.3405,-8.5028,0;4.3405,-6.5028,0;4.3405,-4.5028,0;4.3405,-5.5028,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;4.3405,-7.5028,0;3.3405,-5.5028,0;4.3405,-3.5028,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;1.2971,-3.247,0;2.5973,-.9951,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.3791,5.5115,0;-.3791,5.5144,0;-.8805,6.013,0;5.3405,-7.0028,0;5.3405,-8.0028,0;5.8405,-7.5028,0;4.8405,-8.5028,0;3.8405,-8.5028,0;4.3405,-9.0028,0;4.8405,-6.5028,0;3.8405,-6.5028,0;3.8405,-4.5028,0;4.8405,-4.5028,0;4.8405,-5.5028,0;-1.2998,1.2513,0;.4344,-1.7476,0;3.0905,-5.9358,0;3.8405,-7.5028,0;
Duplicates	CHEMBL102136_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p7.sdf