CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110718_s0_p0 (11596)

Formula C₂₂H₂₇Cl₂N₃O

MW 420.38

InChIKey WMLSIRSGFQXLMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.884

PSA 35.58

MR 121.47

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.65235

PM7_Total_Energy_ev -4453.89462

PM7_Electronic_Energy_ev -39126.86124

PM7_Dipole_Debye 5.06691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 430.97

PM7_COSMO_Volue_cubic_ang 512.59

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.2804428646656136

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

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

Canonical_SMILES CNc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

InChI 1/C22H27Cl2N3O/c1-25-18-7-5-6-17(14-18)21(15-27-10-3-4-11-27)26(2)22(28)13-16-8-9-19(23)20(24)12-16/h5-9,12,14,21,25H,3-4,10-11,13,15H2,1-2H3

InChI_3D 1S/C22H27Cl2N3O/c1-25-18-7-5-6-17(14-18)21(15-27-10-3-4-11-27)26(2)22(28)13-16-8-9-19(23)20(24)12-16/h5-9,12,14,21,25H,3-4,10-11,13,15H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:18,19,14,15,1,2,4,3,5,16,17,7,20,6,21,9,8,10,11,12,22,13,27,28,24,25,23,26/E:(3,4)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s10s18;s13s19s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.7504,2.6779,0;2.7503,2.6807,0;-3.5062,5.2678,0;4.2529,3.5485,0;-4.5062,5.2707,0;2.7503,4.4158,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;3.7554,4.4219,0;-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;5.2553,5.288,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.2553,5.2879,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9998,2.2445,0;2.5004,2.2477,0;-3.2562,5.7009,0;4.7529,3.547,0;-4.7556,5.704,0;2.499,4.8481,0;-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;5.2554,4.788,0;5.2553,5.788,0;5.7553,5.288,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;4.0053,5.7209,0;

Duplicates CHEMBL110718_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.sdf

Formula	C₂₂H₂₇Cl₂N₃O
MW	420.38
InChIKey	WMLSIRSGFQXLMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.884
PSA	35.58
MR	121.47
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.65235
PM7_Total_Energy_ev	-4453.89462
PM7_Electronic_Energy_ev	-39126.86124
PM7_Dipole_Debye	5.06691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	430.97
PM7_COSMO_Volue_cubic_ang	512.59
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.2804428646656136
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{S})-1-[3-(methylamino)phenyl]-2-pyrrolidin-1-yl-ethyl]acetamide
SMILES	c1cc(cc(c1)NC)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	CNc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI	1/C22H27Cl2N3O/c1-25-18-7-5-6-17(14-18)21(15-27-10-3-4-11-27)26(2)22(28)13-16-8-9-19(23)20(24)12-16/h5-9,12,14,21,25H,3-4,10-11,13,15H2,1-2H3
InChI_3D	1S/C22H27Cl2N3O/c1-25-18-7-5-6-17(14-18)21(15-27-10-3-4-11-27)26(2)22(28)13-16-8-9-19(23)20(24)12-16/h5-9,12,14,21,25H,3-4,10-11,13,15H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:18,19,14,15,1,2,4,3,5,16,17,7,20,6,21,9,8,10,11,12,22,13,27,28,24,25,23,26/E:(3,4)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s10s18;s13s19s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.7504,2.6779,0;2.7503,2.6807,0;-3.5062,5.2678,0;4.2529,3.5485,0;-4.5062,5.2707,0;2.7503,4.4158,0;-3.5061,3.5327,0;2.2477,3.5453,0;-3.0036,4.4033,0;3.7554,4.4219,0;-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;5.2553,5.288,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.2553,5.2879,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9998,2.2445,0;2.5004,2.2477,0;-3.2562,5.7009,0;4.7529,3.547,0;-4.7556,5.704,0;2.499,4.8481,0;-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;5.2554,4.788,0;5.2553,5.788,0;5.7553,5.288,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;4.0053,5.7209,0;
Duplicates	CHEMBL110718_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110718_s0_p0.sdf