CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193172_t1 (2535644)

Formula C₂₅H₂₆N₆O

MW 426.52

InChIKey NNWKRTWKYDLFJC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.3055

PSA 84.41

MR 124.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.68966

PM7_Total_Energy_ev -4832.12167

PM7_Electronic_Energy_ev -45333.74322

PM7_Dipole_Debye 8.66725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 415.94

PM7_COSMO_Volue_cubic_ang 524.45

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.202950204106135

OPENEYE_Name 3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1cccc2

InChI 1/C25H26N6O/c1-32-21-10-8-18(9-11-21)13-24-29-30-25(31(24)12-4-5-20-16-26-17-28-20)14-19-15-27-23-7-3-2-6-22(19)23/h2-3,6-11,15-17,27H,4-5,12-14H2,1H3,(H,26,28)/f/h28H

InChI_3D 1S/C25H26N6O/c1-32-21-10-8-18(9-11-21)13-24-29-30-25(31(24)12-4-5-20-16-26-17-28-20)14-19-15-27-23-7-3-2-6-22(19)23/h2-3,6-11,15-17,27H,4-5,12-14H2,1H3,(H,26,28)

AuxInfo 1/1/N:20,1,2,24,23,3,6,4,5,7,8,25,21,22,9,10,11,13,14,17,16,12,15,18,19,29,30,26,27,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;s13s18;s14s19;s17;s23;s24;s11s17;d18;d19s27;s10d11;s9s15;s18s19s25;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;1.7095,-5.9368,0;3.3587,-6.4757,0;.868,1.5138,0;1.3973,-6.8923,0;3.0464,-7.4312,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;2.0642,-7.6443,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;.7751,-8.8012,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;1.7536,-8.5949,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.3761,-5.5642,0;3.8478,-6.3719,0;.868,2.0138,0;.9077,-6.994,0;3.3815,-7.8023,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;.6719,-8.3119,0;.8782,-9.2904,0;.2858,-8.9043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5193172_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.sdf

Formula	C₂₅H₂₆N₆O
MW	426.52
InChIKey	NNWKRTWKYDLFJC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.3055
PSA	84.41
MR	124.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.68966
PM7_Total_Energy_ev	-4832.12167
PM7_Electronic_Energy_ev	-45333.74322
PM7_Dipole_Debye	8.66725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	415.94
PM7_COSMO_Volue_cubic_ang	524.45
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.202950204106135
OPENEYE_Name	3-[[4-[3-(1~{H}-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1cccc2
InChI	1/C25H26N6O/c1-32-21-10-8-18(9-11-21)13-24-29-30-25(31(24)12-4-5-20-16-26-17-28-20)14-19-15-27-23-7-3-2-6-22(19)23/h2-3,6-11,15-17,27H,4-5,12-14H2,1H3,(H,26,28)/f/h28H
InChI_3D	1S/C25H26N6O/c1-32-21-10-8-18(9-11-21)13-24-29-30-25(31(24)12-4-5-20-16-26-17-28-20)14-19-15-27-23-7-3-2-6-22(19)23/h2-3,6-11,15-17,27H,4-5,12-14H2,1H3,(H,26,28)
AuxInfo	1/1/N:20,1,2,24,23,3,6,4,5,7,8,25,21,22,9,10,11,13,14,17,16,12,15,18,19,29,30,26,27,28,31,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;s13s18;s14s19;s17;s23;s24;s11s17;d18;d19s27;s10d11;s9s15;s18s19s25;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;1.7095,-5.9368,0;3.3587,-6.4757,0;.868,1.5138,0;1.3973,-6.8923,0;3.0464,-7.4312,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;2.0642,-7.6443,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;.7751,-8.8012,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;1.7536,-8.5949,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.3761,-5.5642,0;3.8478,-6.3719,0;.868,2.0138,0;.9077,-6.994,0;3.3815,-7.8023,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;.6719,-8.3119,0;.8782,-9.2904,0;.2858,-8.9043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193172_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193172_t1.sdf