CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189536_p0 (2531624)

Formula C₂₈H₂₆N₆O

MW 462.55

InChIKey OXHRBPHHIVYZHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.4428

PSA 79.82

MR 139.78

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.56949

PM7_Total_Energy_ev -5199.69359

PM7_Electronic_Energy_ev -48495.86089

PM7_Dipole_Debye 0.60581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 466.97

PM7_COSMO_Volue_cubic_ang 563.01

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.2065335693679518

OPENEYE_Name 4-[[4-[6-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-5-yl]phenyl]methyl]morpholine

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)CN6CCOCC6

Canonical_SMILES O1CCN(CC1)Cc1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1ccnc2

InChI 1/C28H26N6O/c1-2-4-21(5-3-1)28-27(22-8-6-20(7-9-22)19-34-12-14-35-15-13-34)31-26(32-33-28)16-23-17-30-25-18-29-11-10-24(23)25/h1-11,17-18,30H,12-16,19H2

InChI_3D 1S/C28H26N6O/c1-2-4-21(5-3-1)28-27(22-8-6-20(7-9-22)19-34-12-14-35-15-13-34)31-26(32-33-28)16-23-17-30-25-18-29-11-10-24(23)25/h1-11,17-18,30H,12-16,19H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,10,11,23,24,25,26,27,13,12,28,17,15,16,18,14,19,22,20,21,29,33,30,32,31,34,35/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s16;s15d20;;;;s23;s24;s18s22;s17;s11d12;s20d22;s21;s22d31;s13s19;s23s24s28;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:5.0781,7.7014,0;5.7526,6.9632,0;4.1002,7.4921,0;5.4462,6.0058,0;3.7938,6.5347,0;1.3005,4.4373,0;2.5866,5.602,0;.6258,5.1824,0;1.9118,6.347,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;4.4652,5.7867,0;2.2775,4.6509,0;.928,6.141,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;-1.3915,7.4099,0;-.1054,8.5746,0;-2.0662,8.155,0;-.7802,9.3196,0;3.0028,1.262,0;.2568,6.8823,0;0,-1.0058,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;-.4145,7.6235,0;-1.764,9.1136,0;5.2305,8.1776,0;6.2411,7.07,0;3.7646,7.8627,0;5.7835,5.6367,0;3.3049,6.4301,0;1.1481,3.9611,0;3.0755,5.7066,0;.1373,5.0756,0;2.0664,6.8226,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;-1.2019,6.9472,0;-1.8145,7.1433,0;.2016,8.9692,0;.3362,8.3402,0;-2.3721,7.7595,0;-2.5093,8.3867,0;-.967,9.7834,0;-.3564,9.585,0;2.5273,1.4166,0;3.4784,1.1075,0;-.1139,6.5466,0;.6274,7.2179,0;2.8483,-1.7939,0;

Duplicates CHEMBL5189536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.sdf

Formula	C₂₈H₂₆N₆O
MW	462.55
InChIKey	OXHRBPHHIVYZHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.4428
PSA	79.82
MR	139.78
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.56949
PM7_Total_Energy_ev	-5199.69359
PM7_Electronic_Energy_ev	-48495.86089
PM7_Dipole_Debye	0.60581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	466.97
PM7_COSMO_Volue_cubic_ang	563.01
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.2065335693679518
OPENEYE_Name	4-[[4-[6-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-5-yl]phenyl]methyl]morpholine
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)CN6CCOCC6
Canonical_SMILES	O1CCN(CC1)Cc1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1ccnc2
InChI	1/C28H26N6O/c1-2-4-21(5-3-1)28-27(22-8-6-20(7-9-22)19-34-12-14-35-15-13-34)31-26(32-33-28)16-23-17-30-25-18-29-11-10-24(23)25/h1-11,17-18,30H,12-16,19H2
InChI_3D	1S/C28H26N6O/c1-2-4-21(5-3-1)28-27(22-8-6-20(7-9-22)19-34-12-14-35-15-13-34)31-26(32-33-28)16-23-17-30-25-18-29-11-10-24(23)25/h1-11,17-18,30H,12-16,19H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,10,11,23,24,25,26,27,13,12,28,17,15,16,18,14,19,22,20,21,29,33,30,32,31,34,35/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;s10;d4s5;s6d7;s8d9;d13s14;s12d14;s16;s15d20;;;;s23;s24;s18s22;s17;s11d12;s20d22;s21;s22d31;s13s19;s23s24s28;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:5.0781,7.7014,0;5.7526,6.9632,0;4.1002,7.4921,0;5.4462,6.0058,0;3.7938,6.5347,0;1.3005,4.4373,0;2.5866,5.602,0;.6258,5.1824,0;1.9118,6.347,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;4.4652,5.7867,0;2.2775,4.6509,0;.928,6.141,0;2.6938,.311,0;1.736,-1.0071,0;2.9488,3.9097,0;3.9317,4.12,0;3.3119,2.2131,0;-1.3915,7.4099,0;-.1054,8.5746,0;-2.0662,8.155,0;-.7802,9.3196,0;3.0028,1.262,0;.2568,6.8823,0;0,-1.0058,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;-.4145,7.6235,0;-1.764,9.1136,0;5.2305,8.1776,0;6.2411,7.07,0;3.7646,7.8627,0;5.7835,5.6367,0;3.3049,6.4301,0;1.1481,3.9611,0;3.0755,5.7066,0;.1373,5.0756,0;2.0664,6.8226,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;-1.2019,6.9472,0;-1.8145,7.1433,0;.2016,8.9692,0;.3362,8.3402,0;-2.3721,7.7595,0;-2.5093,8.3867,0;-.967,9.7834,0;-.3564,9.585,0;2.5273,1.4166,0;3.4784,1.1075,0;-.1139,6.5466,0;.6274,7.2179,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5189536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p0.sdf