CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106760_s0_p0 (7161)

Formula C₂₁H₂₅Cl₂N₃O

MW 406.35

InChIKey GZGGYQMNFMHDFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.9327

PSA 49.57

MR 116.568

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.50333

PM7_Total_Energy_ev -4304.37005

PM7_Electronic_Energy_ev -37015.17899

PM7_Dipole_Debye 5.61218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 396.5

PM7_COSMO_Volue_cubic_ang 493.82

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.442775086934923

OPENEYE_Name ~{N}-[(1~{S})-1-(3-aminophenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide

SMILES c1cc(cc(c1)N)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

InChI 1/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3

InChI_3D 1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:18,14,15,1,2,4,3,5,16,17,7,19,6,20,9,8,10,11,12,21,13,26,27,23,24,22,25/E:(2,3)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;s14;s14;s15;;s9s13;;s8s20;s16s17s20;s10;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:3.7477,4.4172,0;2.7477,4.4114,0;-3.5062,5.2678,0;4.2529,3.5482,0;-4.5062,5.2707,0;2.7529,2.6762,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;3.7581,2.6733,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.2607,1.8088,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9958,4.8514,0;2.4964,4.8436,0;-3.2562,5.7009,0;4.7529,3.5512,0;-4.7556,5.704,0;2.5029,2.2432,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;-.0007,2.5418,0;.9993,2.5434,0;.497,4.0426,0;4.7606,1.8103,0;4.0119,1.375,0;

Duplicates CHEMBL106760_s0_p0;CHEMBL413530_p0;CHEMBL542149_m2_p0;CHEMBL558597_m2_p0;CHEMBL1196909_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.sdf

Formula	C₂₁H₂₅Cl₂N₃O
MW	406.35
InChIKey	GZGGYQMNFMHDFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.9327
PSA	49.57
MR	116.568
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.50333
PM7_Total_Energy_ev	-4304.37005
PM7_Electronic_Energy_ev	-37015.17899
PM7_Dipole_Debye	5.61218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	396.5
PM7_COSMO_Volue_cubic_ang	493.82
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.442775086934923
OPENEYE_Name	~{N}-[(1~{S})-1-(3-aminophenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1)N)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI	1/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3
InChI_3D	1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:18,14,15,1,2,4,3,5,16,17,7,19,6,20,9,8,10,11,12,21,13,26,27,23,24,22,25/E:(2,3)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;s14;s14;s15;;s9s13;;s8s20;s16s17s20;s10;s13s18s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:3.7477,4.4172,0;2.7477,4.4114,0;-3.5062,5.2678,0;4.2529,3.5482,0;-4.5062,5.2707,0;2.7529,2.6762,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;3.7581,2.6733,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.2607,1.8088,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9958,4.8514,0;2.4964,4.8436,0;-3.2562,5.7009,0;4.7529,3.5512,0;-4.7556,5.704,0;2.5029,2.2432,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;-.0007,2.5418,0;.9993,2.5434,0;.497,4.0426,0;4.7606,1.8103,0;4.0119,1.375,0;
Duplicates	CHEMBL106760_s0_p0;CHEMBL413530_p0;CHEMBL542149_m2_p0;CHEMBL558597_m2_p0;CHEMBL1196909_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106760_s0_p0.sdf