CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197795 (2540689)

Formula C₂₇H₃₅N₉O₃

MW 533.63

InChIKey LFAABRZNZMDVIO-LTAILDDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.43

logP 4.2016

PSA 154.75

MR 148.689

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.33409

PM7_Total_Energy_ev -6349.24769

PM7_Electronic_Energy_ev -67836.64844

PM7_Dipole_Debye 6.63553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 485.41

PM7_COSMO_Volue_cubic_ang 667.3

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.780046654185288

OPENEYE_Name 2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[5-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]pentyl]benzimidazole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCCNC(=O)c3cc(nn3CC)C)NC(=O)c4cc(nn4CC)C

Canonical_SMILES CCn1nc(cc1C(=O)NCCCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C)C

InChI 1/C27H35N9O3/c1-5-35-22(14-17(3)32-35)25(38)29-12-8-7-9-13-34-21-11-10-19(24(28)37)16-20(21)30-27(34)31-26(39)23-15-18(4)33-36(23)6-2/h10-11,14-16H,5-9,12-13H2,1-4H3,(H2,28,37)(H,29,38)(H,30,31,39)/f/h29,31H,28H2

InChI_3D 1S/C27H35N9O3/c1-5-35-22(14-17(3)32-35)25(38)29-12-8-7-9-13-34-21-11-10-19(24(28)37)16-20(21)30-27(34)31-26(39)23-15-18(4)33-36(23)6-2/h10-11,14-16H,5-9,12-13H2,1-4H3,(H2,28,37)(H,29,38)(H,30,31,39)

AuxInfo 1/1/N:20,19,18,17,25,24,21,23,22,1,2,27,26,5,4,3,12,11,6,7,8,10,9,14,16,15,13,34,36,28,35,30,29,31,33,32,37,39,38/F:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s21;s21;s19;s20;s22;s23;s7d13;d11;d12;s8s13s26;s9s24s29;s10s25s30;s14;s13s15;s16s27;d14;d15;d16;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s34;s35;s36;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;6.7882,7.4845,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;5.8353,7.1762,0;7.3241,-1.87,0;6.7868,8.4844,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.5263,6.2252,0;8.1322,-2.459,0;7.5968,9.0709,0;5.755,1.3435,0;3.2456,7.9855,0;3.621,3.1641,0;3.3119,2.2131,0;3.93,4.1152,0;6.0643,.3925,0;4.2456,7.9856,0;3.0029,1.262,0;4.2391,5.0662,0;2.6938,-1.3184,0;7.3287,-.8696,0;5.8368,8.798,0;2.6938,.311,0;6.3735,-.5584,0;5.2456,7.9858,0;-.8639,-2.507,0;4.2858,-.5035,0;4.5481,6.0173,0;-1.732,-1.0082,0;4.2859,-2.2356,0;6.1954,5.482,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;7.1927,7.1906,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;7.89,8.6659,0;7.3036,9.4759,0;8.0018,9.3641,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.2456,8.4855,0;3.2457,7.4855,0;2.7456,7.9854,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7874,2.0586,0;2.8364,2.3676,0;4.4055,3.9607,0;3.4545,4.2697,0;5.5888,.2379,0;6.5398,.5472,0;4.2457,7.4856,0;4.2456,8.4856,0;3.4784,1.1075,0;2.5273,1.4166,0;4.7146,4.9117,0;3.7635,5.2208,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.2135,6.3889,0;

Duplicates CHEMBL5197795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.sdf

Formula	C₂₇H₃₅N₉O₃
MW	533.63
InChIKey	LFAABRZNZMDVIO-LTAILDDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.43
logP	4.2016
PSA	154.75
MR	148.689
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.33409
PM7_Total_Energy_ev	-6349.24769
PM7_Electronic_Energy_ev	-67836.64844
PM7_Dipole_Debye	6.63553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	485.41
PM7_COSMO_Volue_cubic_ang	667.3
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.780046654185288
OPENEYE_Name	2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-1-[5-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]pentyl]benzimidazole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCCNC(=O)c3cc(nn3CC)C)NC(=O)c4cc(nn4CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)NCCCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1CC)C)C
InChI	1/C27H35N9O3/c1-5-35-22(14-17(3)32-35)25(38)29-12-8-7-9-13-34-21-11-10-19(24(28)37)16-20(21)30-27(34)31-26(39)23-15-18(4)33-36(23)6-2/h10-11,14-16H,5-9,12-13H2,1-4H3,(H2,28,37)(H,29,38)(H,30,31,39)/f/h29,31H,28H2
InChI_3D	1S/C27H35N9O3/c1-5-35-22(14-17(3)32-35)25(38)29-12-8-7-9-13-34-21-11-10-19(24(28)37)16-20(21)30-27(34)31-26(39)23-15-18(4)33-36(23)6-2/h10-11,14-16H,5-9,12-13H2,1-4H3,(H2,28,37)(H,29,38)(H,30,31,39)
AuxInfo	1/1/N:20,19,18,17,25,24,21,23,22,1,2,27,26,5,4,3,12,11,6,7,8,10,9,14,16,15,13,34,36,28,35,30,29,31,33,32,37,39,38/F:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4;d5;s4;s5;;s6;s9;s10;s11;s12;;;;s21;s21;s19;s20;s22;s23;s7d13;d11;d12;s8s13s26;s9s24s29;s10s25s30;s14;s13s15;s16s27;d14;d15;d16;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s34;s35;s36;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;6.7882,7.4845,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;5.8353,7.1762,0;7.3241,-1.87,0;6.7868,8.4844,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.5263,6.2252,0;8.1322,-2.459,0;7.5968,9.0709,0;5.755,1.3435,0;3.2456,7.9855,0;3.621,3.1641,0;3.3119,2.2131,0;3.93,4.1152,0;6.0643,.3925,0;4.2456,7.9856,0;3.0029,1.262,0;4.2391,5.0662,0;2.6938,-1.3184,0;7.3287,-.8696,0;5.8368,8.798,0;2.6938,.311,0;6.3735,-.5584,0;5.2456,7.9858,0;-.8639,-2.507,0;4.2858,-.5035,0;4.5481,6.0173,0;-1.732,-1.0082,0;4.2859,-2.2356,0;6.1954,5.482,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;7.1927,7.1906,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;7.89,8.6659,0;7.3036,9.4759,0;8.0018,9.3641,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;3.2456,8.4855,0;3.2457,7.4855,0;2.7456,7.9854,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7874,2.0586,0;2.8364,2.3676,0;4.4055,3.9607,0;3.4545,4.2697,0;5.5888,.2379,0;6.5398,.5472,0;4.2457,7.4856,0;4.2456,8.4856,0;3.4784,1.1075,0;2.5273,1.4166,0;4.7146,4.9117,0;3.7635,5.2208,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.2135,6.3889,0;
Duplicates	CHEMBL5197795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197795.sdf