CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105251_s0_p0_t0 (5447)

Formula C₂₆H₃₅Cl₂N₇O₂

MW 548.51

InChIKey OLKIQLYWEXRSLZ-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 2

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 3.9659

PSA 138.53

MR 159.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.00722

PM7_Total_Energy_ev -6093.16828

PM7_Electronic_Energy_ev -57405.1414

PM7_Dipole_Debye 11.32722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 540.76

PM7_COSMO_Volue_cubic_ang 643.53

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.2104172159240707

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

SMILES c1cc(c(c(c1)Cl)Cl)C2=NN=C(C2C)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N

Canonical_SMILES C[C@H]1C(=NN=C1c1cccc(c1Cl)Cl)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

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

InChI_3D 1S/C26H35Cl2N7O2/c1-15-22(33-34-23(15)18-8-5-9-19(27)21(18)28)17-10-12-35(13-11-17)20(36)14-31-25(37)24(32-26(29)30)16-6-3-2-4-7-16/h5,8-9,15-17,24H,2-4,6-7,10-14H2,1H3,(H,31,37)(H4,29,30,32)/t15-,24+/m0/s1

AuxInfo 1/1/N:24,12,13,14,1,15,16,2,3,17,18,19,20,25,21,23,22,4,5,9,6,8,7,26,10,11,36,37,31,32,33,29,28,27,30,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s7s8;s8s17s18;s15s16;s21;s9;s10s23;d7;d8s27;d11s26;s9s19s20;s11;s11;s10s25;d9;d10;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s31;s31;s32;s32;s33;/rC:1.0746,-6.1441,0;1.0075,-5.1463,0;1.9697,-6.5901,0;1.8439,-4.5889,0;2.8062,-6.0326,0;2.7475,-5.0291,0;1.7264,-2.8428,0;1.1236,-1.3417,0;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;.8778,-2.3109,0;;4.3391,2.4949,0;.4374,-3.2087,0;.866,3.5104,0;3.4641,4.0104,0;2.4961,-2.2019,0;2.1214,-1.2698,0;2.9641,4.8764,0;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;3.7012,-6.4786,0;3.5796,-4.4746,0;.6586,-6.4214,0;.559,-4.9253,0;2.0011,-7.0891,0;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;.4085,-2.1384,0;-.321,-.3833,0;3.8699,2.322,0;.8863,-3.4289,0;.2172,-3.6576,0;-.0115,-2.9885,0;.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 CHEMBL105251_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.sdf

Formula	C₂₆H₃₅Cl₂N₇O₂
MW	548.51
InChIKey	OLKIQLYWEXRSLZ-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	2
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	3.9659
PSA	138.53
MR	159.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.00722
PM7_Total_Energy_ev	-6093.16828
PM7_Electronic_Energy_ev	-57405.1414
PM7_Dipole_Debye	11.32722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	540.76
PM7_COSMO_Volue_cubic_ang	643.53
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.2104172159240707
OPENEYE_Name	(2~{R})-2-cyclohexyl-~{N}-[2-[4-[(4~{S})-5-(2,3-dichlorophenyl)-4-methyl-4~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide
SMILES	c1cc(c(c(c1)Cl)Cl)C2=NN=C(C2C)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)N=C(N)N
Canonical_SMILES	C[C@H]1C(=NN=C1c1cccc(c1Cl)Cl)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N
InChI	1/C26H35Cl2N7O2/c1-15-22(33-34-23(15)18-8-5-9-19(27)21(18)28)17-10-12-35(13-11-17)20(36)14-31-25(37)24(32-26(29)30)16-6-3-2-4-7-16/h5,8-9,15-17,24H,2-4,6-7,10-14H2,1H3,(H,31,37)(H4,29,30,32)/f/h31H,29-30H2
InChI_3D	1S/C26H35Cl2N7O2/c1-15-22(33-34-23(15)18-8-5-9-19(27)21(18)28)17-10-12-35(13-11-17)20(36)14-31-25(37)24(32-26(29)30)16-6-3-2-4-7-16/h5,8-9,15-17,24H,2-4,6-7,10-14H2,1H3,(H,31,37)(H4,29,30,32)/t15-,24+/m0/s1
AuxInfo	1/1/N:24,12,13,14,1,15,16,2,3,17,18,19,20,25,21,23,22,4,5,9,6,8,7,26,10,11,36,37,31,32,33,29,28,27,30,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s7s8;s8s17s18;s15s16;s21;s9;s10s23;d7;d8s27;d11s26;s9s19s20;s11;s11;s10s25;d9;d10;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s31;s31;s32;s32;s33;/rC:1.0746,-6.1441,0;1.0075,-5.1463,0;1.9697,-6.5901,0;1.8439,-4.5889,0;2.8062,-6.0326,0;2.7475,-5.0291,0;1.7264,-2.8428,0;1.1236,-1.3417,0;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;.8778,-2.3109,0;;4.3391,2.4949,0;.4374,-3.2087,0;.866,3.5104,0;3.4641,4.0104,0;2.4961,-2.2019,0;2.1214,-1.2698,0;2.9641,4.8764,0;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;3.7012,-6.4786,0;3.5796,-4.4746,0;.6586,-6.4214,0;.559,-4.9253,0;2.0011,-7.0891,0;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;.4085,-2.1384,0;-.321,-.3833,0;3.8699,2.322,0;.8863,-3.4289,0;.2172,-3.6576,0;-.0115,-2.9885,0;.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	CHEMBL105251_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t0.sdf