CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189536_p7 (2531625)

Formula C₂₈H₂₇N₆O

MW 463.56

InChIKey OXHRBPHHIVYZHX-DDYOSDLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.657

PSA 81.02

MR 140.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.63432

PM7_Total_Energy_ev -5206.84679

PM7_Electronic_Energy_ev -49148.40561

PM7_Dipole_Debye 20.88978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev -4.211

PM7_COSMO_Area_square_ang 467.7

PM7_COSMO_Volue_cubic_ang 570.21

PM7_Electron_Affinity_ev 4.211

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 6.188

PM7_Global_Hardness_ev 3.094

PM7_Global_Softness_ev 0.32320620555914675

PM7_Chemical_Potential_ev -7.305

PM7_Electronigativity_ev 7.305

PM7_Back_Donation_Energy_ev -0.7735

PM7_Electrophilicity_ev 8.623630413703943

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

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C[NH+]6CCOCC6

Canonical_SMILES O1CC[NH+](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/p+1/fC28H27N6O/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-1.8041,8.6429,0;-.0704,8.7101,0;-1.843,9.6474,0;-.1093,9.7146,0;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;-.9179,8.1794,0;-.9958,10.1883,0;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;-1.9558,8.1665,0;-2.2995,8.7101,0;.4184,8.8155,0;.1178,8.2469,0;-2.3315,9.5406,0;-2.0339,10.1095,0;.0453,10.1901,0;.386,9.6459,0;2.5273,1.4166,0;3.4784,1.1075,0;-.1139,6.5466,0;.6274,7.2179,0;2.8483,-1.7939,0;-1.2239,7.7839,0;

Duplicates CHEMBL5189536_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.sdf

Formula	C₂₈H₂₇N₆O
MW	463.56
InChIKey	OXHRBPHHIVYZHX-DDYOSDLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.657
PSA	81.02
MR	140.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.63432
PM7_Total_Energy_ev	-5206.84679
PM7_Electronic_Energy_ev	-49148.40561
PM7_Dipole_Debye	20.88978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	-4.211
PM7_COSMO_Area_square_ang	467.7
PM7_COSMO_Volue_cubic_ang	570.21
PM7_Electron_Affinity_ev	4.211
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	6.188
PM7_Global_Hardness_ev	3.094
PM7_Global_Softness_ev	0.32320620555914675
PM7_Chemical_Potential_ev	-7.305
PM7_Electronigativity_ev	7.305
PM7_Back_Donation_Energy_ev	-0.7735
PM7_Electrophilicity_ev	8.623630413703943
OPENEYE_Name	4-[[4-[6-phenyl-3-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-5-yl]phenyl]methyl]morpholin-4-ium
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5ccc(cc5)C[NH+]6CCOCC6
Canonical_SMILES	O1CC[NH+](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/p+1/fC28H27N6O/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-1.8041,8.6429,0;-.0704,8.7101,0;-1.843,9.6474,0;-.1093,9.7146,0;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;-.9179,8.1794,0;-.9958,10.1883,0;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;-1.9558,8.1665,0;-2.2995,8.7101,0;.4184,8.8155,0;.1178,8.2469,0;-2.3315,9.5406,0;-2.0339,10.1095,0;.0453,10.1901,0;.386,9.6459,0;2.5273,1.4166,0;3.4784,1.1075,0;-.1139,6.5466,0;.6274,7.2179,0;2.8483,-1.7939,0;-1.2239,7.7839,0;
Duplicates	CHEMBL5189536_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189536_p7.sdf