CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12836 (10608)

Formula C₂₆H₂₉N₅O₃S

MW 491.61

InChIKey HZVLFTCYCLXTGV-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 6.0013

PSA 114.36

MR 136.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49818

PM7_Total_Energy_ev -5578.93365

PM7_Electronic_Energy_ev -56095.10269

PM7_Dipole_Debye 9.16857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 438.05

PM7_COSMO_Volue_cubic_ang 598.62

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.595937394451146

OPENEYE_Name 1-[2-[4-(2-ethyl-4,6-dimethyl-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1CCNC(=O)NS(=O)(=O)c2ccc(cc2)C)n3c4cc(nc(c4nc3CC)C)C

Canonical_SMILES CCc1nc2c(n1c1ccc(cc1)CCNC(=O)NS(=O)(=O)c1ccc(cc1)C)cc(nc2C)C

InChI 1/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)/f/h27,30H

InChI_3D 1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)

AuxInfo 1/1/N:23,20,21,22,25,3,4,1,2,5,6,7,8,24,26,9,10,16,17,11,14,15,13,18,12,19,30,28,27,31,29,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;;d9s12;s5d6;s7d8;s9;d12;;;s10;s16;s17;;s11;s18s23;s24;s12d18;d16s17;s13s14s18;s19s26;s19;d19;;;s15s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:4.2954,2.4328,0;2.6454,2.969,0;9.455,7.0678,0;9.0943,8.7649,0;3.9848,1.4768,0;2.3347,2.013,0;8.4718,6.8588,0;8.1111,8.5559,0;.868,.5079,0;9.7613,8.0198,0;3.6242,3.174,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;7.7948,7.6018,0;;.868,-1.5037,0;3.2858,-.5036,0;5.5295,6.235,0;10.7395,8.2276,0;-.8675,.4975,0;.8674,-2.5037,0;5.2858,-.5035,0;3.9332,4.1251,0;4.2858,-.5035,0;4.2423,5.0761,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;4.5513,6.0272,0;5.8385,7.1861,0;6.1986,5.4919,0;7.0246,6.4158,0;6.6088,8.3721,0;6.8167,7.394,0;4.7844,2.5374,0;2.3114,3.3411,0;9.7901,6.6967,0;9.2496,9.2402,0;4.3204,1.1062,0;1.8453,1.9105,0;8.3187,6.3829,0;7.7777,8.9285,0;.868,1.0079,0;10.6355,8.7167,0;10.8434,7.7386,0;11.2285,8.3316,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;3.4577,4.2796,0;4.4087,3.9705,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.7667,5.2306,0;4.7178,4.9216,0;4.2168,6.3987,0;5.504,7.5577,0;

Duplicates DB12836

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.sdf

Formula	C₂₆H₂₉N₅O₃S
MW	491.61
InChIKey	HZVLFTCYCLXTGV-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	6.0013
PSA	114.36
MR	136.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49818
PM7_Total_Energy_ev	-5578.93365
PM7_Electronic_Energy_ev	-56095.10269
PM7_Dipole_Debye	9.16857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	438.05
PM7_COSMO_Volue_cubic_ang	598.62
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.595937394451146
OPENEYE_Name	1-[2-[4-(2-ethyl-4,6-dimethyl-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1CCNC(=O)NS(=O)(=O)c2ccc(cc2)C)n3c4cc(nc(c4nc3CC)C)C
Canonical_SMILES	CCc1nc2c(n1c1ccc(cc1)CCNC(=O)NS(=O)(=O)c1ccc(cc1)C)cc(nc2C)C
InChI	1/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)/f/h27,30H
InChI_3D	1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
AuxInfo	1/1/N:23,20,21,22,25,3,4,1,2,5,6,7,8,24,26,9,10,16,17,11,14,15,13,18,12,19,30,28,27,31,29,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s3d4;s1d2;;d9s12;s5d6;s7d8;s9;d12;;;s10;s16;s17;;s11;s18s23;s24;s12d18;d16s17;s13s14s18;s19s26;s19;d19;;;s15s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;/rC:4.2954,2.4328,0;2.6454,2.969,0;9.455,7.0678,0;9.0943,8.7649,0;3.9848,1.4768,0;2.3347,2.013,0;8.4718,6.8588,0;8.1111,8.5559,0;.868,.5079,0;9.7613,8.0198,0;3.6242,3.174,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;7.7948,7.6018,0;;.868,-1.5037,0;3.2858,-.5036,0;5.5295,6.235,0;10.7395,8.2276,0;-.8675,.4975,0;.8674,-2.5037,0;5.2858,-.5035,0;3.9332,4.1251,0;4.2858,-.5035,0;4.2423,5.0761,0;2.6938,-1.3184,0;0,-1.0058,0;2.6938,.311,0;4.5513,6.0272,0;5.8385,7.1861,0;6.1986,5.4919,0;7.0246,6.4158,0;6.6088,8.3721,0;6.8167,7.394,0;4.7844,2.5374,0;2.3114,3.3411,0;9.7901,6.6967,0;9.2496,9.2402,0;4.3204,1.1062,0;1.8453,1.9105,0;8.3187,6.3829,0;7.7777,8.9285,0;.868,1.0079,0;10.6355,8.7167,0;10.8434,7.7386,0;11.2285,8.3316,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;3.4577,4.2796,0;4.4087,3.9705,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.7667,5.2306,0;4.7178,4.9216,0;4.2168,6.3987,0;5.504,7.5577,0;
Duplicates	DB12836
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12836.sdf