CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104746_p0 (4938)

Formula C₂₆H₃₅Cl₂N₇O₂

MW 548.51

InChIKey OHLPPOJSJOMOGA-MZEMVKMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.16

logP 5.1678

PSA 131.63

MR 150.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.59427

PM7_Total_Energy_ev -6093.62403

PM7_Electronic_Energy_ev -57443.90205

PM7_Dipole_Debye 8.58315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 548.98

PM7_COSMO_Volue_cubic_ang 646.24

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.673551026016856

OPENEYE_Name (2~{R})-2-cyclohexyl-~{N}-[2-[4-[5-(2,3-dichlorophenyl)-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide

SMILES c1cc(c(c(c1)Cl)Cl)c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N

Canonical_SMILES O=C(N1CC[C@H](CC1)c1cc(nn1C)c1cccc(c1Cl)Cl)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

InChI 1/C26H35Cl2N7O2/c1-34-21(14-20(33-34)18-8-5-9-19(27)23(18)28)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/f/h31H,29-30H2

InChI_3D 1S/C26H35Cl2N7O2/c1-34-21(14-20(33-34)18-8-5-9-19(27)23(18)28)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/t24-/m1/s1

AuxInfo 1/1/N:24,13,14,15,1,16,17,2,3,18,19,20,21,4,25,22,23,5,6,8,9,10,7,26,11,12,36,37,31,32,33,28,27,29,30,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s24s27;s10s20s21;s12;s12;s11s25;d10;d11;s6;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;s31;s31;s32;s32;s33;/rC:4.2292,-3.0741,0;3.2588,-2.8328,0;4.9276,-2.3584,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.6528,-1.3915,0;3.6795,-1.1403,0;2.0135,-1.6246,0;.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;-.53,-2.1115,0;.866,3.5104,0;3.4641,4.0104,0;1.2495,-2.2704,0;2.9641,4.8764,0;.3976,-1.738,0;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;5.3512,-.6758,0;3.4061,-.1784,0;4.3659,-3.5551,0;2.9111,-3.1921,0;5.4123,-2.4811,0;1.9065,-.2728,0;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;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;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 CHEMBL104746_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.sdf

Formula	C₂₆H₃₅Cl₂N₇O₂
MW	548.51
InChIKey	OHLPPOJSJOMOGA-MZEMVKMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.16
logP	5.1678
PSA	131.63
MR	150.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.59427
PM7_Total_Energy_ev	-6093.62403
PM7_Electronic_Energy_ev	-57443.90205
PM7_Dipole_Debye	8.58315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	548.98
PM7_COSMO_Volue_cubic_ang	646.24
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.673551026016856
OPENEYE_Name	(2~{R})-2-cyclohexyl-~{N}-[2-[4-[5-(2,3-dichlorophenyl)-2-methyl-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2cc(n(n2)C)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N
Canonical_SMILES	O=C(N1CC[C@H](CC1)c1cc(nn1C)c1cccc(c1Cl)Cl)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N
InChI	1/C26H35Cl2N7O2/c1-34-21(14-20(33-34)18-8-5-9-19(27)23(18)28)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/f/h31H,29-30H2
InChI_3D	1S/C26H35Cl2N7O2/c1-34-21(14-20(33-34)18-8-5-9-19(27)23(18)28)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/t24-/m1/s1
AuxInfo	1/1/N:24,13,14,15,1,16,17,2,3,18,19,20,21,4,25,22,23,5,6,8,9,10,7,26,11,12,36,37,31,32,33,28,27,29,30,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s4s5;d4;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;;s10;s11s23;d8;d12s26;s9s24s27;s10s20s21;s12;s12;s11s25;d10;d11;s6;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;s31;s31;s32;s32;s33;/rC:4.2292,-3.0741,0;3.2588,-2.8328,0;4.9276,-2.3584,0;1.6411,-.6966,0;2.9839,-1.8659,0;4.6528,-1.3915,0;3.6795,-1.1403,0;2.0135,-1.6246,0;.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;-.53,-2.1115,0;.866,3.5104,0;3.4641,4.0104,0;1.2495,-2.2704,0;2.9641,4.8764,0;.3976,-1.738,0;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;5.3512,-.6758,0;3.4061,-.1784,0;4.3659,-3.5551,0;2.9111,-3.1921,0;5.4123,-2.4811,0;1.9065,-.2728,0;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;-.7168,-1.6477,0;-.9938,-2.2982,0;-.3432,-2.5753,0;.616,3.9434,0;1.116,3.0774,0;3.8971,4.2604,0;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	CHEMBL104746_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104746_p0.sdf