CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187316_p0 (2529214)

Formula C₂₆H₃₇N₉O₂

MW 507.64

InChIKey WBGXXWNYYGTPOC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.26

logP 2.1246

PSA 116.49

MR 149.694

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.21359

PM7_Total_Energy_ev -5957.28248

PM7_Electronic_Energy_ev -58274.44052

PM7_Dipole_Debye 5.1169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 531.27

PM7_COSMO_Volue_cubic_ang 633.4

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.0752158336147697

OPENEYE_Name 3-[4-[[[4-[(1-benzyl-4-piperidyl)amino]-6-morpholino-pyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3cc(nc(n3)NCc4cn(nn4)CCCO)N5CCOCC5

Canonical_SMILES OCCCn1nnc(c1)CNc1nc(NC2CCN(CC2)Cc2ccccc2)cc(n1)N1CCOCC1

InChI 1/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)

AuxInfo 1/1/N:1,2,3,24,4,5,13,14,25,15,16,17,18,26,19,20,6,23,22,7,8,21,9,11,10,12,35,34,29,28,27,30,33,32,31,37,36/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;d6;s6;;;;s13;s14;;;s17;s18;s13s14;s8;s9;;s24;s24;s9;s10d12;d11s12;d27;s7s25s30;s10s17s18;s15s16s22;s11s21;s12s23;s19s20;s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;s35;s37;/rC:4.4476,-8.0283,0;3.4621,-7.8585,0;5.0919,-7.2635,0;3.1174,-6.9142,0;4.7472,-6.3192,0;;1.8016,4.0937,0;3.7582,-6.1398,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;3.4153,-5.2005,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;.3457,7.4729,0;3.4192,4.09,0;.8674,1.5126,0;1.7348,0,0;3.1135,5.0438,0;2.1089,5.0457,0;-.8675,1.5026,0;3.0724,-4.2611,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6114,2.5028,0;-.2421,8.2819,0;4.6191,-8.498,0;3.1417,-8.2423,0;5.5843,-7.3505,0;2.6247,-6.8293,0;5.0694,-5.9369,0;-.4327,-.2506,0;1.3259,3.9398,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;2.553,-1.9024,0;2.9456,-5.3719,0;3.885,-5.029,0;3.1052,2.5011,0;2.1052,2.504,0;.5289,6.3699,0;1.338,6.9577,0;1.9257,6.1486,0;1.1167,5.5609,0;-.0588,7.179,0;.7502,7.7667,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;

Duplicates CHEMBL5187316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.sdf

Formula	C₂₆H₃₇N₉O₂
MW	507.64
InChIKey	WBGXXWNYYGTPOC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.26
logP	2.1246
PSA	116.49
MR	149.694
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.21359
PM7_Total_Energy_ev	-5957.28248
PM7_Electronic_Energy_ev	-58274.44052
PM7_Dipole_Debye	5.1169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	531.27
PM7_COSMO_Volue_cubic_ang	633.4
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.0752158336147697
OPENEYE_Name	3-[4-[[[4-[(1-benzyl-4-piperidyl)amino]-6-morpholino-pyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3cc(nc(n3)NCc4cn(nn4)CCCO)N5CCOCC5
Canonical_SMILES	OCCCn1nnc(c1)CNc1nc(NC2CCN(CC2)Cc2ccccc2)cc(n1)N1CCOCC1
InChI	1/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)
AuxInfo	1/1/N:1,2,3,24,4,5,13,14,25,15,16,17,18,26,19,20,6,23,22,7,8,21,9,11,10,12,35,34,29,28,27,30,33,32,31,37,36/E:(2,3)(5,6)(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;d6;s6;;;;s13;s14;;;s17;s18;s13s14;s8;s9;;s24;s24;s9;s10d12;d11s12;d27;s7s25s30;s10s17s18;s15s16s22;s11s21;s12s23;s19s20;s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;s35;s37;/rC:4.4476,-8.0283,0;3.4621,-7.8585,0;5.0919,-7.2635,0;3.1174,-6.9142,0;4.7472,-6.3192,0;;1.8016,4.0937,0;3.7582,-6.1398,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;3.4153,-5.2005,0;2.6052,2.5026,0;.9334,6.6638,0;1.5212,5.8548,0;.3457,7.4729,0;3.4192,4.09,0;.8674,1.5126,0;1.7348,0,0;3.1135,5.0438,0;2.1089,5.0457,0;-.8675,1.5026,0;3.0724,-4.2611,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6114,2.5028,0;-.2421,8.2819,0;4.6191,-8.498,0;3.1417,-8.2423,0;5.5843,-7.3505,0;2.6247,-6.8293,0;5.0694,-5.9369,0;-.4327,-.2506,0;1.3259,3.9398,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;2.553,-1.9024,0;2.9456,-5.3719,0;3.885,-5.029,0;3.1052,2.5011,0;2.1052,2.504,0;.5289,6.3699,0;1.338,6.9577,0;1.9257,6.1486,0;1.1167,5.5609,0;-.0588,7.179,0;.7502,7.7667,0;.4344,-1.7476,0;3.0346,1.2513,0;-.7393,8.2297,0;
Duplicates	CHEMBL5187316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187316_p0.sdf