CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105023_s0_p0 (5226)

Formula C₂₄H₃₁Cl₂N₇O₃

MW 536.46

InChIKey GDKUZGFWZLGNRP-BDFBVGOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 4.8173

PSA 150.23

MR 141.71

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.50859

PM7_Total_Energy_ev -6088.31507

PM7_Electronic_Energy_ev -55095.66654

PM7_Dipole_Debye 4.86934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 518.47

PM7_COSMO_Volue_cubic_ang 614.25

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.488665997895014

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

SMILES c1cc(cc(c1c2nc(on2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N)Cl)Cl

Canonical_SMILES NC(=N)N[C@@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1onc(n1)c1ccc(cc1Cl)Cl)C1CCCCC1

InChI 1/C24H31Cl2N7O3/c25-16-6-7-17(18(26)12-16)21-31-23(36-32-21)15-8-10-33(11-9-15)19(34)13-29-22(35)20(30-24(27)28)14-4-2-1-3-5-14/h6-7,12,14-15,20H,1-5,8-11,13H2,(H,29,35)(H4,27,28,30)/f/h27,29-30H,28H2

InChI_3D 1S/C24H31Cl2N7O3/c25-16-6-7-17(18(26)12-16)21-31-23(36-32-21)15-8-10-33(11-9-15)19(34)13-29-22(35)20(30-24(27)28)14-4-2-1-3-5-14/h6-7,12,14-15,20H,1-5,8-11,13H2,(H,29,35)(H4,27,28,30)/t20-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,2,1,17,18,19,20,3,23,22,21,5,4,6,9,24,7,10,8,11,35,36,27,29,30,31,25,26,28,32,33,34/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:(2,3)(4,5)(8,9)(10,11)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s8s17s18;s15s16;s9;s10s22;s7d8;d7;w11;s9s19s20;s11;s10s23;s11s24;d9;d10;s8s26;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;s23;s24;s27;s29;s29;s30;s31;/rC:.9571,-4.398,0;1.0242,-5.3958,0;2.7558,-5.2843,0;1.7936,-3.8405,0;1.9193,-5.8418,0;2.6971,-4.2808,0;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;;1.7231,7.0259,0;.866,3.5104,0;2.5981,5.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;4.5981,5.5104,0;0,2.0104,0;4.5981,3.7784,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;2.1214,-1.2698,0;1.9821,-6.8398,0;3.5293,-3.7262,0;.5086,-4.177,0;.6082,-5.6731,0;3.2033,-5.5073,0;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;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;5.0981,5.5104,0;5.0981,3.7784,0;4.3481,3.3453,0;2.1651,3.7604,0;2.8481,4.2114,0;

Duplicates CHEMBL105023_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.sdf

Formula	C₂₄H₃₁Cl₂N₇O₃
MW	536.46
InChIKey	GDKUZGFWZLGNRP-BDFBVGOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	4.8173
PSA	150.23
MR	141.71
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.50859
PM7_Total_Energy_ev	-6088.31507
PM7_Electronic_Energy_ev	-55095.66654
PM7_Dipole_Debye	4.86934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	518.47
PM7_COSMO_Volue_cubic_ang	614.25
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.488665997895014
OPENEYE_Name	(2~{R})-2-cyclohexyl-~{N}-[2-[4-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide
SMILES	c1cc(cc(c1c2nc(on2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N)Cl)Cl
Canonical_SMILES	NC(=N)N[C@@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1onc(n1)c1ccc(cc1Cl)Cl)C1CCCCC1
InChI	1/C24H31Cl2N7O3/c25-16-6-7-17(18(26)12-16)21-31-23(36-32-21)15-8-10-33(11-9-15)19(34)13-29-22(35)20(30-24(27)28)14-4-2-1-3-5-14/h6-7,12,14-15,20H,1-5,8-11,13H2,(H,29,35)(H4,27,28,30)/f/h27,29-30H,28H2
InChI_3D	1S/C24H31Cl2N7O3/c25-16-6-7-17(18(26)12-16)21-31-23(36-32-21)15-8-10-33(11-9-15)19(34)13-29-22(35)20(30-24(27)28)14-4-2-1-3-5-14/h6-7,12,14-15,20H,1-5,8-11,13H2,(H,29,35)(H4,27,28,30)/t20-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,2,1,17,18,19,20,3,23,22,21,5,4,6,9,24,7,10,8,11,35,36,27,29,30,31,25,26,28,32,33,34/E:(2,3)(4,5)(8,9)(10,11)(27,28)/F:m/E:(2,3)(4,5)(8,9)(10,11)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s8s17s18;s15s16;s9;s10s22;s7d8;d7;w11;s9s19s20;s11;s10s23;s11s24;d9;d10;s8s26;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;s23;s24;s27;s29;s29;s30;s31;/rC:.9571,-4.398,0;1.0242,-5.3958,0;2.7558,-5.2843,0;1.7936,-3.8405,0;1.9193,-5.8418,0;2.6971,-4.2808,0;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;;1.7231,7.0259,0;.866,3.5104,0;2.5981,5.5104,0;.8778,-2.3109,0;2.4961,-2.2019,0;4.5981,5.5104,0;0,2.0104,0;4.5981,3.7784,0;1.7321,4.0104,0;3.0981,4.6444,0;-.866,3.5104,0;.866,5.5104,0;2.1214,-1.2698,0;1.9821,-6.8398,0;3.5293,-3.7262,0;.5086,-4.177,0;.6082,-5.6731,0;3.2033,-5.5073,0;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;.616,3.9434,0;1.116,3.0774,0;3.0311,5.7604,0;5.0981,5.5104,0;5.0981,3.7784,0;4.3481,3.3453,0;2.1651,3.7604,0;2.8481,4.2114,0;
Duplicates	CHEMBL105023_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p0.sdf