CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105023_s0_p7 (5227)

Formula C₂₄H₃₂Cl₂N₇O₃

MW 537.47

InChIKey GDKUZGFWZLGNRP-CEMWIAJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 5.0315

PSA 152.4

MR 142.672

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.58989

PM7_Total_Energy_ev -6096.57261

PM7_Electronic_Energy_ev -56330.50275

PM7_Dipole_Debye 24.13378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.312

PM7_LUMO_Energy_ev -3.383

PM7_COSMO_Area_square_ang 518.76

PM7_COSMO_Volue_cubic_ang 617

PM7_Electron_Affinity_ev 3.383

PM7_Ionization_Energy_ev 11.312

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 6.8086462668684575

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

SMILES c1cc(cc(c1c2nc(on2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=[NH2+])N)Cl)Cl

Canonical_SMILES NC(=[NH2])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)/p+1/fC24H32Cl2N7O3/h29-30H,27-28H2/q+1

InChI_3D 1S/C24H32Cl2N7O3/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/h6-7,12,14-15,20,30H,1-5,8-11,13,27-28H2,(H,29,35)/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:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s8s17s18;s15s16;s9;s10s22;s7d8;d7;d11;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;s27;/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;4.3481,5.9434,0;

Duplicates CHEMBL105023_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.sdf

Formula	C₂₄H₃₂Cl₂N₇O₃
MW	537.47
InChIKey	GDKUZGFWZLGNRP-CEMWIAJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	5.0315
PSA	152.4
MR	142.672
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.58989
PM7_Total_Energy_ev	-6096.57261
PM7_Electronic_Energy_ev	-56330.50275
PM7_Dipole_Debye	24.13378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.312
PM7_LUMO_Energy_ev	-3.383
PM7_COSMO_Area_square_ang	518.76
PM7_COSMO_Volue_cubic_ang	617
PM7_Electron_Affinity_ev	3.383
PM7_Ionization_Energy_ev	11.312
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	6.8086462668684575
OPENEYE_Name	[amino-[[(1~{R})-1-cyclohexyl-2-[[2-[4-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]methylene]ammonium
SMILES	c1cc(cc(c1c2nc(on2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=[NH2+])N)Cl)Cl
Canonical_SMILES	NC(=[NH2])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)/p+1/fC24H32Cl2N7O3/h29-30H,27-28H2/q+1
InChI_3D	1S/C24H32Cl2N7O3/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/h6-7,12,14-15,20,30H,1-5,8-11,13,27-28H2,(H,29,35)/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:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;;;s12;s12;s13;s14;;;s17;s18;s8s17s18;s15s16;s9;s10s22;s7d8;d7;d11;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;s27;/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;4.3481,5.9434,0;
Duplicates	CHEMBL105023_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105023_s0_p7.sdf