CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112172_p7 (13321)

Formula C₂₃H₂₉N₆O₃

MW 437.52

InChIKey GAUQBXYKJDLZPM-PATBKXBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.7887

PSA 98.24

MR 131.411

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.62105

PM7_Total_Energy_ev -5210.90194

PM7_Electronic_Energy_ev -46728.6166

PM7_Dipole_Debye 30.23341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 443.84

PM7_COSMO_Volue_cubic_ang 525.26

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 6.444

PM7_Global_Hardness_ev 3.222

PM7_Global_Softness_ev 0.31036623215394166

PM7_Chemical_Potential_ev -6.854

PM7_Electronigativity_ev 6.854

PM7_Back_Donation_Energy_ev -0.8055

PM7_Electrophilicity_ev 7.290086281812539

OPENEYE_Name 4-[6-[(1~{S})-1,4-diazepan-4-ium-1-yl]-3-pyridyl]-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

SMILES c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CCC[NH2+]CC4

Canonical_SMILES COc1c(OC)cc(cc1OC)Nc1nccc(n1)c1ccc(nc1)N1CC[NH2+]CCC1

InChI 1/C23H28N6O3/c1-30-19-13-17(14-20(31-2)22(19)32-3)27-23-25-9-7-18(28-23)16-5-6-21(26-15-16)29-11-4-8-24-10-12-29/h5-7,9,13-15,24H,4,8,10-12H2,1-3H3,(H,25,27,28)/p+1/fC23H29N6O3/h24,27H/q+1

InChI_3D 1S/C23H28N6O3/c1-30-19-13-17(14-20(31-2)22(19)32-3)27-23-25-9-7-18(28-23)16-5-6-21(26-15-16)29-11-4-8-24-10-12-29/h5-7,9,13-15,24H,4,8,10-12H2,1-3H3,(H,25,27,28)/p+1

AuxInfo 1/1/N:21,22,23,16,1,2,3,17,6,19,18,20,4,5,7,8,9,13,10,11,14,12,15,27,25,24,29,26,28,30,31,32/E:(1,2)(13,14)(19,20)(30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;d4s5;s4;d5;d10s11;s3s8;s2;;;s16;s16;;s19;;;;s7d14;s6d15;d13s15;s17s19;s14s18s20;s9s15;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s29;s27;/rC:1.9791,3.92,0;1.9835,2.92,0;1.9812,5.9189,0;-2.3517,7.419,0;-1.4799,5.9189,0;1.9812,6.924,0;.244,3.9174,0;1.1138,4.4212,0;-1.4857,6.9189,0;-3.2208,6.9138,0;-2.3489,5.4138,0;-3.2238,5.9087,0;1.1138,5.4212,0;1.1137,2.4161,0;.2464,6.9239,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-4.0867,8.4139,0;-3.2062,3.9088,0;-4.9558,5.9037,0;.2395,2.9122,0;1.1138,7.4314,0;.2464,5.9188,0;1.6314,-.783,0;1.1181,1.4161,0;-.6211,7.4214,0;-4.0868,7.4139,0;-2.3431,4.4138,0;-4.0884,5.4062,0;2.4118,4.1706,0;2.4172,2.6712,0;2.4139,5.6683,0;-2.3524,7.919,0;-1.0458,5.6708,0;2.4149,7.1727,0;-.1886,4.168,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-3.5867,8.4139,0;-4.5867,8.4139,0;-4.0867,8.9139,0;-3.4587,4.3403,0;-2.9536,3.4772,0;-3.6377,3.6562,0;-4.7071,6.3374,0;-5.2046,5.4699,0;-5.3896,6.1524,0;2.0825,-.9986,0;-.6225,7.9214,0;1.5212,-1.2707,0;

Duplicates CHEMBL112172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.sdf

Formula	C₂₃H₂₉N₆O₃
MW	437.52
InChIKey	GAUQBXYKJDLZPM-PATBKXBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.7887
PSA	98.24
MR	131.411
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.62105
PM7_Total_Energy_ev	-5210.90194
PM7_Electronic_Energy_ev	-46728.6166
PM7_Dipole_Debye	30.23341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	443.84
PM7_COSMO_Volue_cubic_ang	525.26
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	6.444
PM7_Global_Hardness_ev	3.222
PM7_Global_Softness_ev	0.31036623215394166
PM7_Chemical_Potential_ev	-6.854
PM7_Electronigativity_ev	6.854
PM7_Back_Donation_Energy_ev	-0.8055
PM7_Electrophilicity_ev	7.290086281812539
OPENEYE_Name	4-[6-[(1~{S})-1,4-diazepan-4-ium-1-yl]-3-pyridyl]-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILES	c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CCC[NH2+]CC4
Canonical_SMILES	COc1c(OC)cc(cc1OC)Nc1nccc(n1)c1ccc(nc1)N1CC[NH2+]CCC1
InChI	1/C23H28N6O3/c1-30-19-13-17(14-20(31-2)22(19)32-3)27-23-25-9-7-18(28-23)16-5-6-21(26-15-16)29-11-4-8-24-10-12-29/h5-7,9,13-15,24H,4,8,10-12H2,1-3H3,(H,25,27,28)/p+1/fC23H29N6O3/h24,27H/q+1
InChI_3D	1S/C23H28N6O3/c1-30-19-13-17(14-20(31-2)22(19)32-3)27-23-25-9-7-18(28-23)16-5-6-21(26-15-16)29-11-4-8-24-10-12-29/h5-7,9,13-15,24H,4,8,10-12H2,1-3H3,(H,25,27,28)/p+1
AuxInfo	1/1/N:21,22,23,16,1,2,3,17,6,19,18,20,4,5,7,8,9,13,10,11,14,12,15,27,25,24,29,26,28,30,31,32/E:(1,2)(13,14)(19,20)(30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;d4s5;s4;d5;d10s11;s3s8;s2;;;s16;s16;;s19;;;;s7d14;s6d15;d13s15;s17s19;s14s18s20;s9s15;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s29;s27;/rC:1.9791,3.92,0;1.9835,2.92,0;1.9812,5.9189,0;-2.3517,7.419,0;-1.4799,5.9189,0;1.9812,6.924,0;.244,3.9174,0;1.1138,4.4212,0;-1.4857,6.9189,0;-3.2208,6.9138,0;-2.3489,5.4138,0;-3.2238,5.9087,0;1.1138,5.4212,0;1.1137,2.4161,0;.2464,6.9239,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;-4.0867,8.4139,0;-3.2062,3.9088,0;-4.9558,5.9037,0;.2395,2.9122,0;1.1138,7.4314,0;.2464,5.9188,0;1.6314,-.783,0;1.1181,1.4161,0;-.6211,7.4214,0;-4.0868,7.4139,0;-2.3431,4.4138,0;-4.0884,5.4062,0;2.4118,4.1706,0;2.4172,2.6712,0;2.4139,5.6683,0;-2.3524,7.919,0;-1.0458,5.6708,0;2.4149,7.1727,0;-.1886,4.168,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;-3.5867,8.4139,0;-4.5867,8.4139,0;-4.0867,8.9139,0;-3.4587,4.3403,0;-2.9536,3.4772,0;-3.6377,3.6562,0;-4.7071,6.3374,0;-5.2046,5.4699,0;-5.3896,6.1524,0;2.0825,-.9986,0;-.6225,7.9214,0;1.5212,-1.2707,0;
Duplicates	CHEMBL112172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p7.sdf