CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197634_p7 (2540517)

Formula C₂₆H₃₀N₅O

MW 428.56

InChIKey IZFGSSIGBONSOW-HLEXDAHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.5176

PSA 82.57

MR 130.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.49873

PM7_Total_Energy_ev -4817.80089

PM7_Electronic_Energy_ev -44378.19508

PM7_Dipole_Debye 17.37015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 456.65

PM7_COSMO_Volue_cubic_ang 531.47

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 6.469

PM7_Global_Hardness_ev 3.2345

PM7_Global_Softness_ev 0.30916679548616477

PM7_Chemical_Potential_ev -7.1335

PM7_Electronigativity_ev 7.1335

PM7_Back_Donation_Energy_ev -0.808625

PM7_Electrophilicity_ev 7.866257883753285

OPENEYE_Name [4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH2+]C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH2+]Cc1ccccc1

InChI 1/C26H29N5O/c1-32-22-13-7-19(8-14-22)23-16-31(26-24(23)25(27)29-17-30-26)21-11-9-20(10-12-21)28-15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20-21,28H,9-12,15H2,1H3,(H2,27,29,30)/p+1/fC26H30N5O/h28H,27H2/q+1

InChI_3D 1S/C26H29N5O/c1-32-22-13-7-19(8-14-22)23-16-31(26-24(23)25(27)29-17-30-26)21-11-9-20(10-12-21)28-15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20-21,28H,9-12,15H2,1H3,(H2,27,29,30)/p+1/t20-,21+

AuxInfo 1/1/N:25,1,2,3,6,7,4,5,21,22,19,20,8,9,26,10,11,15,13,24,23,16,14,12,18,17,30,31,28,27,29,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s12s13;d6s7;s8d9;d12;s12;;;s19;s20;s19s20;s21s22;;s15;d11s17;s11d18;s10s17s23;s18;s24s26;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s31;s31;/rC:1.5852,-10.6318,0;.6058,-10.4295,0;2.2543,-9.8886,0;1.5196,1.8694,0;-.1304,2.4056,0;.2924,-9.4744,0;1.941,-8.9335,0;1.8303,2.8254,0;.1802,3.3616,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9584,-8.7216,0;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;2.4494,4.7352,0;.6466,-7.7714,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;1.4712,4.5274,0;1.741,-11.1069,0;.2729,-10.8026,0;2.7436,-9.9919,0;1.8536,1.4973,0;-.6194,2.3009,0;-.1973,-9.3733,0;2.2755,-8.562,0;2.3197,2.9279,0;-.1554,3.7322,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;.1716,-7.9273,0;1.1217,-7.6155,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.81,-6.6654,0;-.1402,-6.9771,0;

Duplicates CHEMBL5197634_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.sdf

Formula	C₂₆H₃₀N₅O
MW	428.56
InChIKey	IZFGSSIGBONSOW-HLEXDAHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.5176
PSA	82.57
MR	130.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.49873
PM7_Total_Energy_ev	-4817.80089
PM7_Electronic_Energy_ev	-44378.19508
PM7_Dipole_Debye	17.37015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	456.65
PM7_COSMO_Volue_cubic_ang	531.47
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	6.469
PM7_Global_Hardness_ev	3.2345
PM7_Global_Softness_ev	0.30916679548616477
PM7_Chemical_Potential_ev	-7.1335
PM7_Electronigativity_ev	7.1335
PM7_Back_Donation_Energy_ev	-0.808625
PM7_Electrophilicity_ev	7.866257883753285
OPENEYE_Name	[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH2+]C2CCC(CC2)n3cc(c4c3ncnc4N)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH2+]Cc1ccccc1
InChI	1/C26H29N5O/c1-32-22-13-7-19(8-14-22)23-16-31(26-24(23)25(27)29-17-30-26)21-11-9-20(10-12-21)28-15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20-21,28H,9-12,15H2,1H3,(H2,27,29,30)/p+1/fC26H30N5O/h28H,27H2/q+1
InChI_3D	1S/C26H29N5O/c1-32-22-13-7-19(8-14-22)23-16-31(26-24(23)25(27)29-17-30-26)21-11-9-20(10-12-21)28-15-18-5-3-2-4-6-18/h2-8,13-14,16-17,20-21,28H,9-12,15H2,1H3,(H2,27,29,30)/p+1/t20-,21+
AuxInfo	1/1/N:25,1,2,3,6,7,4,5,21,22,19,20,8,9,26,10,11,15,13,24,23,16,14,12,18,17,30,31,28,27,29,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s12s13;d6s7;s8d9;d12;s12;;;s19;s20;s19s20;s21s22;;s15;d11s17;s11d18;s10s17s23;s18;s24s26;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;s30;s31;s31;/rC:1.5852,-10.6318,0;.6058,-10.4295,0;2.2543,-9.8886,0;1.5196,1.8694,0;-.1304,2.4056,0;.2924,-9.4744,0;1.941,-8.9335,0;1.8303,2.8254,0;.1802,3.3616,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9584,-8.7216,0;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;2.4494,4.7352,0;.6466,-7.7714,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;1.4712,4.5274,0;1.741,-11.1069,0;.2729,-10.8026,0;2.7436,-9.9919,0;1.8536,1.4973,0;-.6194,2.3009,0;-.1973,-9.3733,0;2.2755,-8.562,0;2.3197,2.9279,0;-.1554,3.7322,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;.1716,-7.9273,0;1.1217,-7.6155,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.81,-6.6654,0;-.1402,-6.9771,0;
Duplicates	CHEMBL5197634_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197634_p7.sdf