CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107685_p0_t0 (8217)

Formula C₂₆H₃₆ClN₇O₃

MW 530.07

InChIKey GLKNUOOUFSETKT-JKRWCZLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.25

logP 4.5126

PSA 151.72

MR 147.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.30536

PM7_Total_Energy_ev -6135.47747

PM7_Electronic_Energy_ev -57030.46071

PM7_Dipole_Debye 6.93489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 536.82

PM7_COSMO_Volue_cubic_ang 629.31

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.3834837134538396

OPENEYE_Name (2~{R})-~{N}-[2-[4-[3-(2-chloro-4-methoxy-phenyl)-1~{H}-pyrazol-5-yl]-1-piperidyl]-2-oxo-ethyl]-2-cyclohexyl-2-guanidino-acetamide

SMILES c1cc(cc(c1c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N)Cl)OC

Canonical_SMILES COc1ccc(c(c1)Cl)c1n[nH]c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

InChI 1/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/f/h30,32H,28-29H2

InChI_3D 1S/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/t24-/m1/s1

AuxInfo 1/1/N:24,13,14,15,16,17,2,1,18,19,20,21,3,4,25,22,23,6,5,7,9,8,10,26,11,12,37,31,32,33,28,29,27,30,34,35,36/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s27;s10s20s21;s12;s12;s11s25;d10;d11;s6s24;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s29;s31;s31;s32;s32;s33;/rC:2.2167,-3.7055,0;2.2839,-4.7032,0;.553,-4.8248,0;.3976,-1.7379,0;1.3131,-3.2651,0;1.4567,-5.2651,0;.4767,-3.8226,0;1.2459,-2.2674,0;.642,-.7667,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.7002,-6.8233,0;.866,3.5104,0;3.4641,4.0104,0;2.0158,-1.6287,0;2.9641,4.8764,0;1.6412,-.6966,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;-.866,3.5104,0;2.5981,2.5104,0;1.5282,-6.2626,0;-.4223,-3.3845,0;2.6315,-3.4263,0;2.7334,-4.9222,0;.1395,-5.1058,0;-.0661,-1.9248,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;.4199,-6.4093,0;.9806,-7.2373,0;.2862,-7.1036,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;1.9064,-.2727,0;2.4641,6.6085,0;3.2141,7.0415,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;

Duplicates CHEMBL107685_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.sdf

Formula	C₂₆H₃₆ClN₇O₃
MW	530.07
InChIKey	GLKNUOOUFSETKT-JKRWCZLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.25
logP	4.5126
PSA	151.72
MR	147.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.30536
PM7_Total_Energy_ev	-6135.47747
PM7_Electronic_Energy_ev	-57030.46071
PM7_Dipole_Debye	6.93489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	536.82
PM7_COSMO_Volue_cubic_ang	629.31
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.3834837134538396
OPENEYE_Name	(2~{R})-~{N}-[2-[4-[3-(2-chloro-4-methoxy-phenyl)-1~{H}-pyrazol-5-yl]-1-piperidyl]-2-oxo-ethyl]-2-cyclohexyl-2-guanidino-acetamide
SMILES	c1cc(cc(c1c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N)Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Cl)c1n[nH]c(c1)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N
InChI	1/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/f/h30,32H,28-29H2
InChI_3D	1S/C26H36ClN7O3/c1-37-18-7-8-19(20(27)13-18)22-14-21(32-33-22)16-9-11-34(12-10-16)23(35)15-30-25(36)24(31-26(28)29)17-5-3-2-4-6-17/h7-8,13-14,16-17,24H,2-6,9-12,15H2,1H3,(H,30,36)(H,32,33)(H4,28,29,31)/t24-/m1/s1
AuxInfo	1/1/N:24,13,14,15,16,17,2,1,18,19,20,21,3,4,25,22,23,6,5,7,9,8,10,26,11,12,37,31,32,33,28,29,27,30,34,35,36/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s27;s10s20s21;s12;s12;s11s25;d10;d11;s6s24;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s29;s31;s31;s32;s32;s33;/rC:2.2167,-3.7055,0;2.2839,-4.7032,0;.553,-4.8248,0;.3976,-1.7379,0;1.3131,-3.2651,0;1.4567,-5.2651,0;.4767,-3.8226,0;1.2459,-2.2674,0;.642,-.7667,0;0,3.0104,0;2.5981,3.5104,0;3.4641,5.7425,0;6.2296,1.811,0;6.0569,2.796,0;5.4667,1.1644,0;5.1116,3.1379,0;4.5214,1.5064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3391,2.4949,0;.7002,-6.8233,0;.866,3.5104,0;3.4641,4.0104,0;2.0158,-1.6287,0;2.9641,4.8764,0;1.6412,-.6966,0;0,2.0104,0;2.9641,6.6085,0;4.4641,5.7425,0;1.7321,4.0104,0;-.866,3.5104,0;2.5981,2.5104,0;1.5282,-6.2626,0;-.4223,-3.3845,0;2.6315,-3.4263,0;2.7334,-4.9222,0;.1395,-5.1058,0;-.0661,-1.9248,0;6.4809,1.3787,0;6.6993,1.9825,0;6.5569,2.796,0;6.1432,3.2885,0;5.218,.7307,0;5.851,.8445,0;5.3616,3.5709,0;4.7292,3.4601,0;4.0214,1.5034,0;4.4365,1.0136,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.8699,2.322,0;.4199,-6.4093,0;.9806,-7.2373,0;.2862,-7.1036,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;1.9064,-.2727,0;2.4641,6.6085,0;3.2141,7.0415,0;4.7141,6.1755,0;4.7141,5.3094,0;1.7321,4.5104,0;
Duplicates	CHEMBL107685_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107685_p0_t0.sdf