CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198701_p0 (2541624)

Formula C₂₆H₂₆N₄O

MW 410.52

InChIKey JGAOBFQEWUYLAV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.7788

PSA 62.83

MR 129.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.75245

PM7_Total_Energy_ev -4583.37955

PM7_Electronic_Energy_ev -39990.89965

PM7_Dipole_Debye 5.64065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 441.83

PM7_COSMO_Volue_cubic_ang 508.82

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.875920362019291

OPENEYE_Name 6-[2-methyl-4-[(1~{S})-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1ccc(cc1)C(C)Oc2ccc(c(c2)C)c3cc4c(ncnc4[nH]3)C5=CCNCC5

Canonical_SMILES Cc1cc(ccc1c1cc2c([nH]1)ncnc2C1=CCNCC1)O[C@H](c1ccccc1)C

InChI 1/C26H26N4O/c1-17-14-21(31-18(2)19-6-4-3-5-7-19)8-9-22(17)24-15-23-25(20-10-12-27-13-11-20)28-16-29-26(23)30-24/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/f/h30H

InChI_3D 1S/C26H26N4O/c1-17-14-21(31-18(2)19-6-4-3-5-7-19)8-9-22(17)24-15-23-25(20-10-12-27-13-11-20)28-16-29-26(23)30-24/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/t18-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,5,6,7,4,19,22,21,23,9,8,10,14,26,13,20,15,12,11,16,17,18,30,27,28,29,31/E:(4,5)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4;d5s6;s9d12;s7d9;d8s12;d11;s11;;s17d19;s19;s20;s22;s14;;s13s25;d10s17;s10d18;s16s18;s21s23;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;s30;/rC:6.9828,-4.9369,0;7.4853,-4.0722,0;5.9828,-4.9398,0;2.0896,-1.682,0;6.9827,-3.2017,0;5.4802,-4.0693,0;3.0948,-1.682,0;;3.0947,.053,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.9775,-3.1959,0;2.0895,.053,0;3.6024,-.8144,0;.592,-.8146,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6933,1.6944,0;-1.8258,1.1969,0;-2.6933,2.6996,0;-.9583,1.6944,0;-.9583,2.6996,0;1.5881,.9183,0;5.9684,-1.1803,0;5.1025,-1.6804,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.8258,3.2073,0;4.6024,-.8144,0;7.2329,-5.3699,0;7.9853,-4.0729,0;5.7335,-5.3732,0;1.8389,-2.1147,0;7.2339,-2.7694,0;4.9802,-4.0708,0;3.3435,-2.1157,0;.1545,.4755,0;3.3433,.4868,0;-3.1265,-1.5674,0;-3.1259,1.4438,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.4658,1.7807,0;-.7882,1.2242,0;-.7854,3.1688,0;-.4661,2.6118,0;2.0208,1.1689,0;1.3375,1.3509,0;1.1555,.6676,0;6.2185,-1.6133,0;5.7184,-.7473,0;6.4014,-.9303,0;4.6695,-1.9304,0;.1545,-2.1049,0;-1.8258,3.7073,0;

Duplicates CHEMBL5198701_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.sdf

Formula	C₂₆H₂₆N₄O
MW	410.52
InChIKey	JGAOBFQEWUYLAV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.7788
PSA	62.83
MR	129.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.75245
PM7_Total_Energy_ev	-4583.37955
PM7_Electronic_Energy_ev	-39990.89965
PM7_Dipole_Debye	5.64065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	441.83
PM7_COSMO_Volue_cubic_ang	508.82
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.875920362019291
OPENEYE_Name	6-[2-methyl-4-[(1~{S})-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)C(C)Oc2ccc(c(c2)C)c3cc4c(ncnc4[nH]3)C5=CCNCC5
Canonical_SMILES	Cc1cc(ccc1c1cc2c([nH]1)ncnc2C1=CCNCC1)O[C@H](c1ccccc1)C
InChI	1/C26H26N4O/c1-17-14-21(31-18(2)19-6-4-3-5-7-19)8-9-22(17)24-15-23-25(20-10-12-27-13-11-20)28-16-29-26(23)30-24/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/f/h30H
InChI_3D	1S/C26H26N4O/c1-17-14-21(31-18(2)19-6-4-3-5-7-19)8-9-22(17)24-15-23-25(20-10-12-27-13-11-20)28-16-29-26(23)30-24/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/t18-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,5,6,7,4,19,22,21,23,9,8,10,14,26,13,20,15,12,11,16,17,18,30,27,28,29,31/E:(4,5)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4;d5s6;s9d12;s7d9;d8s12;d11;s11;;s17d19;s19;s20;s22;s14;;s13s25;d10s17;s10d18;s16s18;s21s23;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s29;s30;/rC:6.9828,-4.9369,0;7.4853,-4.0722,0;5.9828,-4.9398,0;2.0896,-1.682,0;6.9827,-3.2017,0;5.4802,-4.0693,0;3.0948,-1.682,0;;3.0947,.053,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.9775,-3.1959,0;2.0895,.053,0;3.6024,-.8144,0;.592,-.8146,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6933,1.6944,0;-1.8258,1.1969,0;-2.6933,2.6996,0;-.9583,1.6944,0;-.9583,2.6996,0;1.5881,.9183,0;5.9684,-1.1803,0;5.1025,-1.6804,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.8258,3.2073,0;4.6024,-.8144,0;7.2329,-5.3699,0;7.9853,-4.0729,0;5.7335,-5.3732,0;1.8389,-2.1147,0;7.2339,-2.7694,0;4.9802,-4.0708,0;3.3435,-2.1157,0;.1545,.4755,0;3.3433,.4868,0;-3.1265,-1.5674,0;-3.1259,1.4438,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.4658,1.7807,0;-.7882,1.2242,0;-.7854,3.1688,0;-.4661,2.6118,0;2.0208,1.1689,0;1.3375,1.3509,0;1.1555,.6676,0;6.2185,-1.6133,0;5.7184,-.7473,0;6.4014,-.9303,0;4.6695,-1.9304,0;.1545,-2.1049,0;-1.8258,3.7073,0;
Duplicates	CHEMBL5198701_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p0.sdf