CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100453_p0 (471)

Formula C₂₅H₂₄N₈

MW 436.52

InChIKey MDAJOMODUFCLIQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.5781

PSA 98.06

MR 126.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.02586

PM7_Total_Energy_ev -4880.93424

PM7_Electronic_Energy_ev -44528.74525

PM7_Dipole_Debye 4.18387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 444.61

PM7_COSMO_Volue_cubic_ang 535.54

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.869819028935753

OPENEYE_Name 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ncccn4)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1ncccn1

InChI 1/C25H24N8/c1-2-3-9-23-28-22(25-26-14-6-15-27-25)17-33(23)16-18-10-12-19(13-11-18)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-8,10-15,17H,2-3,9,16H2,1H3,(H,29,30,31,32)/f/h31H

InChI_3D 1S/C25H24N8/c1-2-3-9-23-28-22(25-26-14-6-15-27-25)17-33(23)16-18-10-12-19(13-11-18)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-8,10-15,17H,2-3,9,16H2,1H3,(H,29,30,31,32)

AuxInfo 1/1/N:21,24,25,1,2,9,3,4,23,7,8,5,6,10,11,22,12,16,13,14,15,17,20,18,19,26,27,28,29,30,31,32,33/E:(10,11)(12,13)(14,15)(26,27)(29,30)(31,32)/F:21,24,25,1,2,9,3,4,23,7,8,5,6,10,11,22,12,16,13,14,15,17,20,18,19,26,27,28,30,29,32,31,33/E:(10,11)(12,13)(14,15)(26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;s9;;s5d6;d3s13;d4s14;s7d8;d12;s15;s17;;;s16;s20;s21;s23s24;s10d19;d11s19;s17d20;s18;d18;d29;s30s31;s12s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/rC:11.3102,.1655,0;11.9074,.9676,0;10.3163,.2758,0;11.5065,1.8895,0;7.7773,2.3076,0;7.586,.5831,0;6.7782,2.4184,0;6.5869,.6939,0;;0,1.0051,0;.8674,-.4976,0;3.5152,1.0944,0;8.1761,1.3905,0;9.9154,1.1976,0;10.5085,2.0091,0;6.178,1.6121,0;2.6023,1.5026,0;10.1098,2.9262,0;1.7348,1.0051,0;3.6913,2.7044,0;5.3288,6.3539,0;5.1841,1.7224,0;4.1007,3.6168,0;4.9194,5.4415,0;4.51,4.5292,0;.8674,1.5126,0;1.7348,0,0;2.7111,2.4981,0;9.1328,3.1396,0;10.6202,3.7866,0;9.0363,4.1364,0;9.9538,4.5384,0;4.1902,1.8326,0;11.5096,-.2931,0;12.4041,.9103,0;10.0195,-.1266,0;11.8051,2.2905,0;8.0741,2.7099,0;7.7874,.1255,0;6.5788,2.8769,0;6.2919,.2903,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.6169,.6049,0;5.785,6.1492,0;4.8726,6.5586,0;5.5335,6.8101,0;5.2392,2.2193,0;5.1289,1.2254,0;4.5568,3.4121,0;3.6445,3.8215,0;4.4632,5.6462,0;5.3756,5.2368,0;4.9662,4.3245,0;4.0539,4.7338,0;10.061,5.0268,0;

Duplicates CHEMBL100453_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.sdf

Formula	C₂₅H₂₄N₈
MW	436.52
InChIKey	MDAJOMODUFCLIQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.5781
PSA	98.06
MR	126.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.02586
PM7_Total_Energy_ev	-4880.93424
PM7_Electronic_Energy_ev	-44528.74525
PM7_Dipole_Debye	4.18387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	444.61
PM7_COSMO_Volue_cubic_ang	535.54
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.869819028935753
OPENEYE_Name	2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ncccn4)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1ncccn1
InChI	1/C25H24N8/c1-2-3-9-23-28-22(25-26-14-6-15-27-25)17-33(23)16-18-10-12-19(13-11-18)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-8,10-15,17H,2-3,9,16H2,1H3,(H,29,30,31,32)/f/h31H
InChI_3D	1S/C25H24N8/c1-2-3-9-23-28-22(25-26-14-6-15-27-25)17-33(23)16-18-10-12-19(13-11-18)20-7-4-5-8-21(20)24-29-31-32-30-24/h4-8,10-15,17H,2-3,9,16H2,1H3,(H,29,30,31,32)
AuxInfo	1/1/N:21,24,25,1,2,9,3,4,23,7,8,5,6,10,11,22,12,16,13,14,15,17,20,18,19,26,27,28,29,30,31,32,33/E:(10,11)(12,13)(14,15)(26,27)(29,30)(31,32)/F:21,24,25,1,2,9,3,4,23,7,8,5,6,10,11,22,12,16,13,14,15,17,20,18,19,26,27,28,30,29,32,31,33/E:(10,11)(12,13)(14,15)(26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;s9;;s5d6;d3s13;d4s14;s7d8;d12;s15;s17;;;s16;s20;s21;s23s24;s10d19;d11s19;s17d20;s18;d18;d29;s30s31;s12s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/rC:11.3102,.1655,0;11.9074,.9676,0;10.3163,.2758,0;11.5065,1.8895,0;7.7773,2.3076,0;7.586,.5831,0;6.7782,2.4184,0;6.5869,.6939,0;;0,1.0051,0;.8674,-.4976,0;3.5152,1.0944,0;8.1761,1.3905,0;9.9154,1.1976,0;10.5085,2.0091,0;6.178,1.6121,0;2.6023,1.5026,0;10.1098,2.9262,0;1.7348,1.0051,0;3.6913,2.7044,0;5.3288,6.3539,0;5.1841,1.7224,0;4.1007,3.6168,0;4.9194,5.4415,0;4.51,4.5292,0;.8674,1.5126,0;1.7348,0,0;2.7111,2.4981,0;9.1328,3.1396,0;10.6202,3.7866,0;9.0363,4.1364,0;9.9538,4.5384,0;4.1902,1.8326,0;11.5096,-.2931,0;12.4041,.9103,0;10.0195,-.1266,0;11.8051,2.2905,0;8.0741,2.7099,0;7.7874,.1255,0;6.5788,2.8769,0;6.2919,.2903,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.6169,.6049,0;5.785,6.1492,0;4.8726,6.5586,0;5.5335,6.8101,0;5.2392,2.2193,0;5.1289,1.2254,0;4.5568,3.4121,0;3.6445,3.8215,0;4.4632,5.6462,0;5.3756,5.2368,0;4.9662,4.3245,0;4.0539,4.7338,0;10.061,5.0268,0;
Duplicates	CHEMBL100453_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100453_p0.sdf