CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101779_s0_p7 (1914)

Formula C₂₂H₂₈N₅O₃

MW 410.5

InChIKey VKBDUVWMGIHBQL-ATXVJCJFNA-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 1.41

logP 2.0026

PSA 92.97

MR 118.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.40741

PM7_Total_Energy_ev -4888.73148

PM7_Electronic_Energy_ev -38539.32661

PM7_Dipole_Debye 36.83949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 460.47

PM7_COSMO_Volue_cubic_ang 501.5

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 5.096

PM7_Global_Hardness_ev 2.548

PM7_Global_Softness_ev 0.3924646781789639

PM7_Chemical_Potential_ev -6.897

PM7_Electronigativity_ev 6.897

PM7_Back_Donation_Energy_ev -0.637

PM7_Electrophilicity_ev 9.334499411302982

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

SMILES c1cc(ccc1Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC

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

InChI 1/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h25-27H/q+1

InChI_3D 1S/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,22,13,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;;;;;;s20s21;d10s15;s10d16;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:-1.7393,2.9976,0;-.0043,3.0026,0;1.7305,-2.9976,0;2.598,-1.4951,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;5.3405,-7.5028,0;4.3405,-8.5028,0;-1.7465,6.0105,0;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;-.8791,5.513,0;4.3405,-3.5028,0;-2.1712,2.7457,0;.4291,2.7532,0;1.2971,-3.247,0;2.5973,-.9951,0;-2.1767,4.2502,0;.4258,4.2578,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;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;-1.9953,5.5767,0;-1.4978,6.4442,0;-2.1803,6.2592,0;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 CHEMBL101779_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.sdf

Formula	C₂₂H₂₈N₅O₃
MW	410.5
InChIKey	VKBDUVWMGIHBQL-ATXVJCJFNA-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	1.41
logP	2.0026
PSA	92.97
MR	118.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.40741
PM7_Total_Energy_ev	-4888.73148
PM7_Electronic_Energy_ev	-38539.32661
PM7_Dipole_Debye	36.83949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	460.47
PM7_COSMO_Volue_cubic_ang	501.5
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	5.096
PM7_Global_Hardness_ev	2.548
PM7_Global_Softness_ev	0.3924646781789639
PM7_Chemical_Potential_ev	-6.897
PM7_Electronigativity_ev	6.897
PM7_Back_Donation_Energy_ev	-0.637
PM7_Electrophilicity_ev	9.334499411302982
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O
InChI	1/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h25-27H/q+1
InChI_3D	1S/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,22,13,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;;;;;;s20s21;d10s15;s10d16;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:-1.7393,2.9976,0;-.0043,3.0026,0;1.7305,-2.9976,0;2.598,-1.4951,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6011,-3.5002,0;3.4686,-1.9977,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;3.4745,-3.0028,0;0,1.0051,0;.8674,-.4976,0;5.3405,-7.5028,0;4.3405,-8.5028,0;-1.7465,6.0105,0;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;-.8791,5.513,0;4.3405,-3.5028,0;-2.1712,2.7457,0;.4291,2.7532,0;1.2971,-3.247,0;2.5973,-.9951,0;-2.1767,4.2502,0;.4258,4.2578,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.1685,1.2538,0;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;-1.9953,5.5767,0;-1.4978,6.4442,0;-2.1803,6.2592,0;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	CHEMBL101779_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p7.sdf