CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101385_t0 (1461)

Formula C₂₆H₂₆N₈O

MW 466.54

InChIKey URCNEAPQJVXXBJ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 4.807

PSA 107.78

MR 142.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.51652

PM7_Total_Energy_ev -5324.56705

PM7_Electronic_Energy_ev -49595.99549

PM7_Dipole_Debye 5.09475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 471.16

PM7_COSMO_Volue_cubic_ang 563.42

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.791829494896624

OPENEYE_Name 6-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-methyl-1-oxido-pyridazin-1-ium

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ccc(n[n+]4[O-])C)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CCC(NN1O)C

InChI 1/C26H26N8O/c1-3-4-9-25-27-23(24-15-10-18(2)30-34(24)35)17-33(25)16-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,28,29,31,32)/f/h31H

InChI_3D 1S/C26H32N8O/c1-3-4-9-25-27-23(24-15-10-18(2)30-34(24)35)17-33(25)16-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,11-14,17-18,24,30,35H,3-4,9-10,15-16H2,1-2H3,(H,28,29,31,32)

AuxInfo 1/1/N:22,21,25,26,1,2,3,4,24,10,7,8,5,6,9,23,11,18,15,12,13,14,16,17,20,19,27,29,30,28,31,32,33,34,35/E:(11,12)(13,14)(28,29)(31,32)/F:22,21,25,26,1,2,3,4,24,10,7,8,5,6,9,23,11,18,15,12,13,14,16,17,20,19,27,30,29,28,32,31,33,34,35/E:(11,12)(13,14)/CRV:34.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3s12;d4s13;s7d8;d11;s9s16;s10;s14;;s18;;s15;s20;s22;s24s25;s16d20;d18;s19;d19;d29;s30s31;s11s20s23;d17s28;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-9.5754,.1655,0;-10.1726,.9676,0;-8.5815,.2758,0;-9.7717,1.8895,0;-6.0425,2.3076,0;-5.8512,.5831,0;-5.0434,2.4184,0;-4.8521,.6939,0;;.8674,-.4976,0;-1.7804,1.0944,0;-6.4413,1.3905,0;-8.1806,1.1976,0;-8.7737,2.0091,0;-4.4432,1.6121,0;-.8675,1.5026,0;0,1.0051,0;1.7348,0,0;-8.375,2.9262,0;-1.9565,2.7044,0;2.6001,-.5012,0;-3.594,6.3539,0;-3.4493,1.7224,0;-2.3659,3.6168,0;-3.1846,5.4415,0;-2.7752,4.5292,0;-.9763,2.4981,0;1.7348,1.0051,0;-7.398,3.1396,0;-8.8854,3.7866,0;-7.3015,4.1364,0;-8.219,4.5384,0;-2.4554,1.8326,0;.8674,1.5126,0;.8674,2.5126,0;-9.7748,-.2931,0;-10.6693,.9103,0;-8.2847,-.1266,0;-10.0703,2.2905,0;-6.3393,2.7099,0;-6.0526,.1255,0;-4.844,2.8769,0;-4.5571,.2903,0;-.4327,-.2506,0;.8674,-.9976,0;-1.8821,.6049,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-4.0502,6.1492,0;-3.1378,6.5586,0;-3.7987,6.8101,0;-3.5044,2.2193,0;-3.3941,1.2254,0;-2.822,3.4121,0;-1.9097,3.8215,0;-2.7284,5.6462,0;-3.6408,5.2368,0;-3.2314,4.3245,0;-2.3191,4.7338,0;-8.3262,5.0268,0;

Duplicates CHEMBL101385_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.sdf

Formula	C₂₆H₂₆N₈O
MW	466.54
InChIKey	URCNEAPQJVXXBJ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	4.807
PSA	107.78
MR	142.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.51652
PM7_Total_Energy_ev	-5324.56705
PM7_Electronic_Energy_ev	-49595.99549
PM7_Dipole_Debye	5.09475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	471.16
PM7_COSMO_Volue_cubic_ang	563.42
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.791829494896624
OPENEYE_Name	6-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-methyl-1-oxido-pyridazin-1-ium
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4ccc(n[n+]4[O-])C)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CCC(NN1O)C
InChI	1/C26H26N8O/c1-3-4-9-25-27-23(24-15-10-18(2)30-34(24)35)17-33(25)16-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,28,29,31,32)/f/h31H
InChI_3D	1S/C26H32N8O/c1-3-4-9-25-27-23(24-15-10-18(2)30-34(24)35)17-33(25)16-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,11-14,17-18,24,30,35H,3-4,9-10,15-16H2,1-2H3,(H,28,29,31,32)
AuxInfo	1/1/N:22,21,25,26,1,2,3,4,24,10,7,8,5,6,9,23,11,18,15,12,13,14,16,17,20,19,27,29,30,28,31,32,33,34,35/E:(11,12)(13,14)(28,29)(31,32)/F:22,21,25,26,1,2,3,4,24,10,7,8,5,6,9,23,11,18,15,12,13,14,16,17,20,19,27,30,29,28,32,31,33,34,35/E:(11,12)(13,14)/CRV:34.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3s12;d4s13;s7d8;d11;s9s16;s10;s14;;s18;;s15;s20;s22;s24s25;s16d20;d18;s19;d19;d29;s30s31;s11s20s23;d17s28;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-9.5754,.1655,0;-10.1726,.9676,0;-8.5815,.2758,0;-9.7717,1.8895,0;-6.0425,2.3076,0;-5.8512,.5831,0;-5.0434,2.4184,0;-4.8521,.6939,0;;.8674,-.4976,0;-1.7804,1.0944,0;-6.4413,1.3905,0;-8.1806,1.1976,0;-8.7737,2.0091,0;-4.4432,1.6121,0;-.8675,1.5026,0;0,1.0051,0;1.7348,0,0;-8.375,2.9262,0;-1.9565,2.7044,0;2.6001,-.5012,0;-3.594,6.3539,0;-3.4493,1.7224,0;-2.3659,3.6168,0;-3.1846,5.4415,0;-2.7752,4.5292,0;-.9763,2.4981,0;1.7348,1.0051,0;-7.398,3.1396,0;-8.8854,3.7866,0;-7.3015,4.1364,0;-8.219,4.5384,0;-2.4554,1.8326,0;.8674,1.5126,0;.8674,2.5126,0;-9.7748,-.2931,0;-10.6693,.9103,0;-8.2847,-.1266,0;-10.0703,2.2905,0;-6.3393,2.7099,0;-6.0526,.1255,0;-4.844,2.8769,0;-4.5571,.2903,0;-.4327,-.2506,0;.8674,-.9976,0;-1.8821,.6049,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-4.0502,6.1492,0;-3.1378,6.5586,0;-3.7987,6.8101,0;-3.5044,2.2193,0;-3.3941,1.2254,0;-2.822,3.4121,0;-1.9097,3.8215,0;-2.7284,5.6462,0;-3.6408,5.2368,0;-3.2314,4.3245,0;-2.3191,4.7338,0;-8.3262,5.0268,0;
Duplicates	CHEMBL101385_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101385_t0.sdf