CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112172_p0 (13320)

Formula C₂₃H₂₈N₆O₃

MW 436.51

InChIKey GAUQBXYKJDLZPM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.5745

PSA 93.66

MR 130.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.3428

PM7_Total_Energy_ev -5203.59038

PM7_Electronic_Energy_ev -45810.27483

PM7_Dipole_Debye 6.45468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 446.38

PM7_COSMO_Volue_cubic_ang 524.53

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.651248176370978

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

SMILES c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CCCNCC4

Canonical_SMILES COc1c(OC)cc(cc1OC)Nc1nccc(n1)c1ccc(nc1)N1CCNCCC1

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)/f/h27H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8495,-1.2329,0;-.6225,7.9214,0;

Duplicates CHEMBL112172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.sdf

Formula	C₂₃H₂₈N₆O₃
MW	436.51
InChIKey	GAUQBXYKJDLZPM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.5745
PSA	93.66
MR	130.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.3428
PM7_Total_Energy_ev	-5203.59038
PM7_Electronic_Energy_ev	-45810.27483
PM7_Dipole_Debye	6.45468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	446.38
PM7_COSMO_Volue_cubic_ang	524.53
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.651248176370978
OPENEYE_Name	4-[6-(1,4-diazepan-1-yl)-3-pyridyl]-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILES	c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CCCNCC4
Canonical_SMILES	COc1c(OC)cc(cc1OC)Nc1nccc(n1)c1ccc(nc1)N1CCNCCC1
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)/f/h27H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8495,-1.2329,0;-.6225,7.9214,0;
Duplicates	CHEMBL112172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112172_p0.sdf