CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187032 (2528913)

Formula C₂₅H₃₅N₇O₄

MW 497.6

InChIKey RCRVSDOUTPXEME-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 4.7715

PSA 146.16

MR 137.901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.61992

PM7_Total_Energy_ev -6028.00834

PM7_Electronic_Energy_ev -58841.82675

PM7_Dipole_Debye 6.15454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 504.33

PM7_COSMO_Volue_cubic_ang 617.75

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.7378846782988004

OPENEYE_Name ~{tert}-butyl ~{N}-[5-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]pentyl]carbamate

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

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCCNC(=O)OC(C)(C)C)ccc(c2)C(=O)N)C

InChI 1/C25H35N7O4/c1-6-32-20(14-16(2)30-32)22(34)29-23-28-18-15-17(21(26)33)10-11-19(18)31(23)13-9-7-8-12-27-24(35)36-25(3,4)5/h10-11,14-15H,6-9,12-13H2,1-5H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2

InChI_3D 1S/C25H35N7O4/c1-6-32-20(14-16(2)30-32)22(34)29-23-28-18-15-17(21(26)33)10-11-19(18)31(23)13-9-7-8-12-27-24(35)36-25(3,4)5/h10-11,14-15H,6-9,12-13H2,1-5H3,(H2,26,33)(H,27,35)(H,28,29,34)

AuxInfo 1/1/N:15,14,16,17,18,22,19,21,20,1,2,24,23,4,3,9,5,6,7,8,11,12,10,13,25,30,32,26,31,27,28,29,33,34,35,36/E:(3,4,5)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;s19;s19;s15;s20;s21;s16s17s18;s6d10;d9;s7s10s23;s8s22s27;s11;s10s12;s13s24;d11;d12;d13;s13s25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s32;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;-.7002,4.4274,0;8.1322,-2.459,0;5.755,1.3435,0;-2.067,6.6928,0;-.8809,5.9225,0;-2.8372,5.5068,0;2.3609,2.5221,0;3.3119,2.2131,0;1.4098,2.8312,0;6.0643,.3925,0;3.0029,1.262,0;.4588,3.1402,0;-1.8591,5.7147,0;2.6938,-1.3184,0;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;-.4923,3.4493,0;-1.732,-1.0082,0;4.2859,-2.2356,0;.043,5.0966,0;-1.6512,4.7365,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;-2.556,6.5889,0;-1.5779,6.7967,0;-2.1709,7.1819,0;-.9849,6.4116,0;-.777,5.4335,0;-.3919,6.0265,0;-2.7333,5.0177,0;-2.9412,5.9959,0;-3.3263,5.4028,0;2.2063,2.0466,0;2.5154,2.9977,0;3.7874,2.0586,0;3.4664,2.6886,0;1.2553,2.3557,0;1.5643,3.3067,0;5.5888,.2379,0;6.5398,.5472,0;3.4784,1.1075,0;2.5273,1.4166,0;.3042,2.6647,0;.6133,3.6158,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;-.8639,3.1147,0;

Duplicates CHEMBL5187032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.sdf

Formula	C₂₅H₃₅N₇O₄
MW	497.6
InChIKey	RCRVSDOUTPXEME-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	4.7715
PSA	146.16
MR	137.901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.61992
PM7_Total_Energy_ev	-6028.00834
PM7_Electronic_Energy_ev	-58841.82675
PM7_Dipole_Debye	6.15454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	504.33
PM7_COSMO_Volue_cubic_ang	617.75
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.7378846782988004
OPENEYE_Name	~{tert}-butyl ~{N}-[5-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]pentyl]carbamate
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3CC)C
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCCNC(=O)OC(C)(C)C)ccc(c2)C(=O)N)C
InChI	1/C25H35N7O4/c1-6-32-20(14-16(2)30-32)22(34)29-23-28-18-15-17(21(26)33)10-11-19(18)31(23)13-9-7-8-12-27-24(35)36-25(3,4)5/h10-11,14-15H,6-9,12-13H2,1-5H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2
InChI_3D	1S/C25H35N7O4/c1-6-32-20(14-16(2)30-32)22(34)29-23-28-18-15-17(21(26)33)10-11-19(18)31(23)13-9-7-8-12-27-24(35)36-25(3,4)5/h10-11,14-15H,6-9,12-13H2,1-5H3,(H2,26,33)(H,27,35)(H,28,29,34)
AuxInfo	1/1/N:15,14,16,17,18,22,19,21,20,1,2,24,23,4,3,9,5,6,7,8,11,12,10,13,25,30,32,26,31,27,28,29,33,34,35,36/E:(3,4,5)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;s19;s19;s15;s20;s21;s16s17s18;s6d10;d9;s7s10s23;s8s22s27;s11;s10s12;s13s24;d11;d12;d13;s13s25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s32;/rC:;.868,.5079,0;.868,-1.5037,0;6.3736,-2.1804,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;7.3241,-1.87,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;-.7002,4.4274,0;8.1322,-2.459,0;5.755,1.3435,0;-2.067,6.6928,0;-.8809,5.9225,0;-2.8372,5.5068,0;2.3609,2.5221,0;3.3119,2.2131,0;1.4098,2.8312,0;6.0643,.3925,0;3.0029,1.262,0;.4588,3.1402,0;-1.8591,5.7147,0;2.6938,-1.3184,0;7.3287,-.8696,0;2.6938,.311,0;6.3735,-.5584,0;-.8639,-2.507,0;4.2858,-.5035,0;-.4923,3.4493,0;-1.732,-1.0082,0;4.2859,-2.2356,0;.043,5.0966,0;-1.6512,4.7365,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2192,-2.6559,0;8.4267,-2.055,0;7.8377,-2.8631,0;8.5363,-2.7536,0;6.2305,1.4981,0;5.2795,1.1889,0;5.6004,1.819,0;-2.556,6.5889,0;-1.5779,6.7967,0;-2.1709,7.1819,0;-.9849,6.4116,0;-.777,5.4335,0;-.3919,6.0265,0;-2.7333,5.0177,0;-2.9412,5.9959,0;-3.3263,5.4028,0;2.2063,2.0466,0;2.5154,2.9977,0;3.7874,2.0586,0;3.4664,2.6886,0;1.2553,2.3557,0;1.5643,3.3067,0;5.5888,.2379,0;6.5398,.5472,0;3.4784,1.1075,0;2.5273,1.4166,0;.3042,2.6647,0;.6133,3.6158,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;-.8639,3.1147,0;
Duplicates	CHEMBL5187032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187032.sdf