CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198701_p7 (2541625)

Formula C₂₆H₂₇N₄O

MW 411.53

InChIKey JGAOBFQEWUYLAV-JXCYNFJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.993

PSA 67.41

MR 130.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.26212

PM7_Total_Energy_ev -4590.39362

PM7_Electronic_Energy_ev -40347.50842

PM7_Dipole_Debye 25.43455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 444.85

PM7_COSMO_Volue_cubic_ang 510.38

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -7.393

PM7_Electronigativity_ev 7.393

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 7.7176573001976845

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

SMILES c1ccc(cc1)C(C)Oc2ccc(c(c2)C)c3cc4c(ncnc4[nH]3)C5=CC[NH2+]CC5

Canonical_SMILES Cc1cc(ccc1c1cc2c([nH]1)ncnc2C1=CC[NH2+]CC1)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)/p+1/fC26H27N4O/h27,30H/q+1

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)/p+1/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:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.1479,3.5897,0;-1.5037,3.5897,0;

Duplicates CHEMBL5198701_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.sdf

Formula	C₂₆H₂₇N₄O
MW	411.53
InChIKey	JGAOBFQEWUYLAV-JXCYNFJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.993
PSA	67.41
MR	130.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.26212
PM7_Total_Energy_ev	-4590.39362
PM7_Electronic_Energy_ev	-40347.50842
PM7_Dipole_Debye	25.43455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	444.85
PM7_COSMO_Volue_cubic_ang	510.38
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-7.393
PM7_Electronigativity_ev	7.393
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	7.7176573001976845
OPENEYE_Name	6-[2-methyl-4-[(1~{S})-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)C(C)Oc2ccc(c(c2)C)c3cc4c(ncnc4[nH]3)C5=CC[NH2+]CC5
Canonical_SMILES	Cc1cc(ccc1c1cc2c([nH]1)ncnc2C1=CC[NH2+]CC1)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)/p+1/fC26H27N4O/h27,30H/q+1
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)/p+1/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:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.1479,3.5897,0;-1.5037,3.5897,0;
Duplicates	CHEMBL5198701_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198701_p7.sdf