CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105251_s0_p0_t1 (5448)

Formula C₂₆H₃₆Cl₂N₇O₂

MW 549.52

InChIKey REXLZFATHYEDFP-ZOTQBWOZNA-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 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.31

logP 5.68

PSA 153.98

MR 151.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.96716

PM7_Total_Energy_ev -6102.35052

PM7_Electronic_Energy_ev -58411.19924

PM7_Dipole_Debye 23.05185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.255

PM7_COSMO_Area_square_ang 536.43

PM7_COSMO_Volue_cubic_ang 645.44

PM7_Electron_Affinity_ev 3.255

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -7.1655

PM7_Electronigativity_ev 7.1655

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 6.564939298043728

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(c(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N)C

Canonical_SMILES O=C(N1CC[C@H](CC1)c1n[nH]c(c1C)c1cccc(c1Cl)Cl)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/h5,8-9,16-17,24H,2-4,6-7,10-14H2,1H3,(H,31,37)(H,33,34)(H4,29,30,32)/p+1/fC26H36Cl2N7O2/h31-32,34H,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/h5,8-9,16-17,24,32H,2-4,6-7,10-14,29-30H2,1H3,(H,31,37)(H,33,34)/t24-/m1/s1

AuxInfo 1/1/N:24,13,14,15,1,16,17,2,3,18,19,20,21,25,5,23,22,4,6,10,7,9,8,26,11,12,36,37,30,31,32,33,27,28,29,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s4d5;s5;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s5;s10;s11s23;d9;s8s27;s10s20s21;s12;s12;s11s25;d12s26;d10;d11;s6;s7;s1;s2;s3;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;s28;s30;s30;s31;s31;s32;s33;/rC:.5427,-4.8208,0;.4756,-3.823,0;1.4378,-5.2668,0;1.312,-3.2655,0;.3963,-1.7359,0;2.2742,-4.7093,0;2.2156,-3.7058,0;1.2448,-2.2678,0;.642,-.7667,0;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;;1.7231,7.0259,0;-.5319,-2.108,0;.866,3.5104,0;2.5981,5.5104,0;1.6399,-.6948,0;2.0145,-1.6269,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;3.1693,-5.1553,0;3.0477,-3.1512,0;.1266,-5.0981,0;.0271,-3.602,0;1.4692,-5.7658,0;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;-.321,-.3833,0;1.3388,6.7061,0;-.718,-1.6439,0;-.996,-2.2941,0;-.3459,-2.5721,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;2.4993,-1.7492,0;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_p0_t1;CHEMBL105251_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.sdf

Formula	C₂₆H₃₆Cl₂N₇O₂
MW	549.52
InChIKey	REXLZFATHYEDFP-ZOTQBWOZNA-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	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.31
logP	5.68
PSA	153.98
MR	151.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.96716
PM7_Total_Energy_ev	-6102.35052
PM7_Electronic_Energy_ev	-58411.19924
PM7_Dipole_Debye	23.05185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.255
PM7_COSMO_Area_square_ang	536.43
PM7_COSMO_Volue_cubic_ang	645.44
PM7_Electron_Affinity_ev	3.255
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-7.1655
PM7_Electronigativity_ev	7.1655
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	6.564939298043728
OPENEYE_Name	[(1~{R})-1-cyclohexyl-2-[[2-[4-[5-(2,3-dichlorophenyl)-4-methyl-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(diaminomethylene)ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(c(n[nH]2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)[NH+]=C(N)N)C
Canonical_SMILES	O=C(N1CC[C@H](CC1)c1n[nH]c(c1C)c1cccc(c1Cl)Cl)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/h5,8-9,16-17,24H,2-4,6-7,10-14H2,1H3,(H,31,37)(H,33,34)(H4,29,30,32)/p+1/fC26H36Cl2N7O2/h31-32,34H,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/h5,8-9,16-17,24,32H,2-4,6-7,10-14,29-30H2,1H3,(H,31,37)(H,33,34)/t24-/m1/s1
AuxInfo	1/1/N:24,13,14,15,1,16,17,2,3,18,19,20,21,25,5,23,22,4,6,10,7,9,8,26,11,12,36,37,30,31,32,33,27,28,29,34,35/E:(3,4)(6,7)(10,11)(12,13)(29,30)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s4d5;s5;;;;;s13;s13;s14;s15;;;s18;s19;s9s18s19;s16s17;s5;s10;s11s23;d9;s8s27;s10s20s21;s12;s12;s11s25;d12s26;d10;d11;s6;s7;s1;s2;s3;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;s28;s30;s30;s31;s31;s32;s33;/rC:.5427,-4.8208,0;.4756,-3.823,0;1.4378,-5.2668,0;1.312,-3.2655,0;.3963,-1.7359,0;2.2742,-4.7093,0;2.2156,-3.7058,0;1.2448,-2.2678,0;.642,-.7667,0;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;;1.7231,7.0259,0;-.5319,-2.108,0;.866,3.5104,0;2.5981,5.5104,0;1.6399,-.6948,0;2.0145,-1.6269,0;0,2.0104,0;4.5981,3.7784,0;4.5981,5.5104,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;3.1693,-5.1553,0;3.0477,-3.1512,0;.1266,-5.0981,0;.0271,-3.602,0;1.4692,-5.7658,0;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;-.321,-.3833,0;1.3388,6.7061,0;-.718,-1.6439,0;-.996,-2.2941,0;-.3459,-2.5721,0;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;2.4993,-1.7492,0;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_p0_t1;CHEMBL105251_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105251_s0_p0_t1.sdf