CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105518_s0_p0 (5722)

Formula C₂₈H₃₅Cl₂N₅O₂

MW 544.52

InChIKey GGPYGVTZDCLLHA-NKJDHKHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 6.4343

PSA 111.31

MR 153.854

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.49639

PM7_Total_Energy_ev -5967.84176

PM7_Electronic_Energy_ev -56700.78524

PM7_Dipole_Debye 5.95115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 538.37

PM7_COSMO_Volue_cubic_ang 640.21

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.9574801646706588

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

SMILES c1cc(cc(c1)C2CCN(CC2)C(=O)CNC(=O)C(C3CCCCC3)NC(=N)N)c4ccc(cc4Cl)Cl

Canonical_SMILES NC(=N)N[C@@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cccc(c1)c1ccc(cc1Cl)Cl)C1CCCCC1

InChI 1/C28H35Cl2N5O2/c29-22-9-10-23(24(30)16-22)21-8-4-7-20(15-21)18-11-13-35(14-12-18)25(36)17-33-27(37)26(34-28(31)32)19-5-2-1-3-6-19/h4,7-10,15-16,18-19,26H,1-3,5-6,11-14,17H2,(H,33,37)(H4,31,32,34)/f/h31,33-34H,32H2

InChI_3D 1S/C28H35Cl2N5O2/c29-22-9-10-23(24(30)16-22)21-8-4-7-20(15-21)18-11-13-35(14-12-18)25(36)17-33-27(37)26(34-28(31)32)19-5-2-1-3-6-19/h4,7-10,15-16,18-19,26H,1-3,5-6,11-14,17H2,(H,33,37)(H4,31,32,34)/t26-/m1/s1

AuxInfo 1/1/N:16,17,18,1,19,20,4,2,5,3,21,22,23,24,6,7,27,25,26,10,8,11,9,12,13,28,14,15,36,37,29,31,32,33,30,34,35/E:(2,3)(5,6)(11,12)(13,14)(31,32)/F:m/E:(2,3)(5,6)(11,12)(13,14)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;;s16;s16;s17;s18;;;s21;s22;s10s21s22;s19s20;s13;s14s26;w15;s13s23s24;s15;s14s27;s15s28;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s29;s31;s31;s32;s33;/rC:1.4298,-3.0585,0;2.4144,-2.883,0;4.3872,-2.5468,0;.7845,-2.2879,0;5.3725,-2.3756,0;2.1146,-1.1739,0;5.0803,-.6652,0;2.76,-1.9446,0;3.7452,-1.7733,0;1.1236,-1.3417,0;5.7223,-1.4387,0;4.0885,-.8286,0;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;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;6.7083,-1.2718,0;3.4499,-.0591,0;1.2591,-3.5285,0;2.7354,-3.2663,0;4.2144,-3.016,0;.2922,-2.3757,0;5.6918,-2.7603,0;2.2875,-.7048,0;5.2552,-.1968,0;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 CHEMBL105518_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.sdf

Formula	C₂₈H₃₅Cl₂N₅O₂
MW	544.52
InChIKey	GGPYGVTZDCLLHA-NKJDHKHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	6.4343
PSA	111.31
MR	153.854
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.49639
PM7_Total_Energy_ev	-5967.84176
PM7_Electronic_Energy_ev	-56700.78524
PM7_Dipole_Debye	5.95115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	538.37
PM7_COSMO_Volue_cubic_ang	640.21
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.9574801646706588
OPENEYE_Name	(2~{R})-2-cyclohexyl-~{N}-[2-[4-[3-(2,4-dichlorophenyl)phenyl]-1-piperidyl]-2-oxo-ethyl]-2-guanidino-acetamide
SMILES	c1cc(cc(c1)C2CCN(CC2)C(=O)CNC(=O)C(C3CCCCC3)NC(=N)N)c4ccc(cc4Cl)Cl
Canonical_SMILES	NC(=N)N[C@@H](C(=O)NCC(=O)N1CC[C@H](CC1)c1cccc(c1)c1ccc(cc1Cl)Cl)C1CCCCC1
InChI	1/C28H35Cl2N5O2/c29-22-9-10-23(24(30)16-22)21-8-4-7-20(15-21)18-11-13-35(14-12-18)25(36)17-33-27(37)26(34-28(31)32)19-5-2-1-3-6-19/h4,7-10,15-16,18-19,26H,1-3,5-6,11-14,17H2,(H,33,37)(H4,31,32,34)/f/h31,33-34H,32H2
InChI_3D	1S/C28H35Cl2N5O2/c29-22-9-10-23(24(30)16-22)21-8-4-7-20(15-21)18-11-13-35(14-12-18)25(36)17-33-27(37)26(34-28(31)32)19-5-2-1-3-6-19/h4,7-10,15-16,18-19,26H,1-3,5-6,11-14,17H2,(H,33,37)(H4,31,32,34)/t26-/m1/s1
AuxInfo	1/1/N:16,17,18,1,19,20,4,2,5,3,21,22,23,24,6,7,27,25,26,10,8,11,9,12,13,28,14,15,36,37,29,31,32,33,30,34,35/E:(2,3)(5,6)(11,12)(13,14)(31,32)/F:m/E:(2,3)(5,6)(11,12)(13,14)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;;s16;s16;s17;s18;;;s21;s22;s10s21s22;s19s20;s13;s14s26;w15;s13s23s24;s15;s14s27;s15s28;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s29;s31;s31;s32;s33;/rC:1.4298,-3.0585,0;2.4144,-2.883,0;4.3872,-2.5468,0;.7845,-2.2879,0;5.3725,-2.3756,0;2.1146,-1.1739,0;5.0803,-.6652,0;2.76,-1.9446,0;3.7452,-1.7733,0;1.1236,-1.3417,0;5.7223,-1.4387,0;4.0885,-.8286,0;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;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;6.7083,-1.2718,0;3.4499,-.0591,0;1.2591,-3.5285,0;2.7354,-3.2663,0;4.2144,-3.016,0;.2922,-2.3757,0;5.6918,-2.7603,0;2.2875,-.7048,0;5.2552,-.1968,0;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	CHEMBL105518_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105518_s0_p0.sdf