CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105251_s0_p7_t0 (5449)

Formula C₂₆H₃₆Cl₂N₇O₂

MW 549.52

InChIKey OLKIQLYWEXRSLZ-QLOFMUBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 4.1801

PSA 150.02

MR 160.516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.80385

PM7_Total_Energy_ev -6101.048

PM7_Electronic_Energy_ev -59624.55077

PM7_Dipole_Debye 24.00417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev -3.431

PM7_COSMO_Area_square_ang 525.97

PM7_COSMO_Volue_cubic_ang 635.83

PM7_Electron_Affinity_ev 3.431

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 6.887816198272528

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

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

Canonical_SMILES C[C@H]1C(=NN=C1c1cccc(c1Cl)Cl)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=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)/p+1/fC26H36Cl2N7O2/h31-32H,29-30H2/q+1

InChI_3D 1S/C26H36Cl2N7O2/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/h5,8-9,15-17,24,32H,2-4,6-7,10-14,29-30H2,1H3,(H,31,37)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;1.7321,5.0104,0;4.0981,4.6444,0;2.0761,9.0051,0;2.8427,8.363,0;1.1347,8.6677,0;2.6662,7.3734,0;.9582,7.6781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8778,-2.3109,0;;1.7231,7.0259,0;.4374,-3.2087,0;.866,3.5104,0;2.5981,5.5104,0;2.4961,-2.2019,0;2.1214,-1.2698,0;3.0981,4.6444,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,5.5104,0;3.7012,-6.4786,0;3.5796,-4.4746,0;.6586,-6.4214,0;.559,-4.9253,0;2.0011,-7.0891,0;1.8273,9.4389,0;2.4594,9.3261,0;3.0928,8.796,0;3.3124,8.1915,0;.6347,8.6691,0;1.0498,9.1604,0;3.1662,7.3734,0;2.754,6.8812,0;.7056,7.2465,0;.489,7.8509,0;-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;1.3388,6.7061,0;.8863,-3.4289,0;.2172,-3.6576,0;-.0115,-2.9885,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;4.3481,3.3453,0;5.0981,3.7784,0;5.0981,5.5104,0;4.3481,5.9434,0;2.1651,3.7604,0;2.8481,4.2114,0;

Duplicates CHEMBL105251_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.sdf

Formula	C₂₆H₃₆Cl₂N₇O₂
MW	549.52
InChIKey	OLKIQLYWEXRSLZ-QLOFMUBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	4.1801
PSA	150.02
MR	160.516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.80385
PM7_Total_Energy_ev	-6101.048
PM7_Electronic_Energy_ev	-59624.55077
PM7_Dipole_Debye	24.00417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	-3.431
PM7_COSMO_Area_square_ang	525.97
PM7_COSMO_Volue_cubic_ang	635.83
PM7_Electron_Affinity_ev	3.431
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	6.887816198272528
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[4-[(4~{S})-5-(2,3-dichlorophenyl)-4-methyl-4~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)C2=NN=C(C2C)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N
Canonical_SMILES	C[C@H]1C(=NN=C1c1cccc(c1Cl)Cl)[C@@H]1CCN(CC1)C(=O)CNC(=O)[C@@H](C1CCCCC1)[NH]=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)/p+1/fC26H36Cl2N7O2/h31-32H,29-30H2/q+1
InChI_3D	1S/C26H36Cl2N7O2/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/h5,8-9,15-17,24,32H,2-4,6-7,10-14,29-30H2,1H3,(H,31,37)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;1.7321,5.0104,0;4.0981,4.6444,0;2.0761,9.0051,0;2.8427,8.363,0;1.1347,8.6677,0;2.6662,7.3734,0;.9582,7.6781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8778,-2.3109,0;;1.7231,7.0259,0;.4374,-3.2087,0;.866,3.5104,0;2.5981,5.5104,0;2.4961,-2.2019,0;2.1214,-1.2698,0;3.0981,4.6444,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;-.866,3.5104,0;.866,5.5104,0;3.7012,-6.4786,0;3.5796,-4.4746,0;.6586,-6.4214,0;.559,-4.9253,0;2.0011,-7.0891,0;1.8273,9.4389,0;2.4594,9.3261,0;3.0928,8.796,0;3.3124,8.1915,0;.6347,8.6691,0;1.0498,9.1604,0;3.1662,7.3734,0;2.754,6.8812,0;.7056,7.2465,0;.489,7.8509,0;-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;1.3388,6.7061,0;.8863,-3.4289,0;.2172,-3.6576,0;-.0115,-2.9885,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;4.3481,3.3453,0;5.0981,3.7784,0;5.0981,5.5104,0;4.3481,5.9434,0;2.1651,3.7604,0;2.8481,4.2114,0;
Duplicates	CHEMBL105251_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p7_t0.sdf