CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108376_s0_p0 (8950)

Formula C₂₂H₂₃Cl₂N₃O

MW 416.35

InChIKey LNWPIQUISKLPLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.64098

PSA 47.34

MR 116.879

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.88686

PM7_Total_Energy_ev -4399.40858

PM7_Electronic_Energy_ev -37634.76047

PM7_Dipole_Debye 7.80874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 407.18

PM7_COSMO_Volue_cubic_ang 506.79

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.0087838433292533

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

SMILES C(#N)c1cccc(c1)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES N#Cc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

InChI 1/C22H23Cl2N3O/c1-26(22(28)13-16-7-8-19(23)20(24)12-16)21(15-27-9-2-3-10-27)18-6-4-5-17(11-18)14-25/h4-8,11-12,21H,2-3,9-10,13,15H2,1H3

InChI_3D 1S/C22H23Cl2N3O/c1-26(22(28)13-16-7-8-19(23)20(24)12-16)21(15-27-9-2-3-10-27)18-6-4-5-17(11-18)14-25/h4-8,11-12,21H,2-3,9-10,13,15H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:19,15,16,2,3,4,5,6,17,18,7,8,20,1,21,11,9,10,12,13,22,14,27,28,23,25,24,26/E:(2,3)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8;s6;s8d12;;;s15;s15;s16;;s11s14;;s10s21;t1;s17s18s21;s14s19s22;d14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:4.2645,1.8156,0;3.7593,4.4151,0;4.2581,3.5483,0;2.7541,4.4135,0;-3.5062,5.2678,0;-4.5062,5.2707,0;2.7568,2.6786,0;-3.5061,3.5327,0;3.762,2.6801,0;2.2477,3.5453,0;-3.0036,4.4033,0;-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;4.7671,.951,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;4.0093,4.8481,0;4.7581,3.5491,0;2.5047,4.8469,0;-3.2562,5.7009,0;-4.7556,5.704,0;2.5087,2.2444,0;-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;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;

Duplicates CHEMBL108376_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.sdf

Formula	C₂₂H₂₃Cl₂N₃O
MW	416.35
InChIKey	LNWPIQUISKLPLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.64098
PSA	47.34
MR	116.879
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.88686
PM7_Total_Energy_ev	-4399.40858
PM7_Electronic_Energy_ev	-37634.76047
PM7_Dipole_Debye	7.80874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	407.18
PM7_COSMO_Volue_cubic_ang	506.79
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.0087838433292533
OPENEYE_Name	~{N}-[(1~{S})-1-(3-cyanophenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide
SMILES	C(#N)c1cccc(c1)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	N#Cc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI	1/C22H23Cl2N3O/c1-26(22(28)13-16-7-8-19(23)20(24)12-16)21(15-27-9-2-3-10-27)18-6-4-5-17(11-18)14-25/h4-8,11-12,21H,2-3,9-10,13,15H2,1H3
InChI_3D	1S/C22H23Cl2N3O/c1-26(22(28)13-16-7-8-19(23)20(24)12-16)21(15-27-9-2-3-10-27)18-6-4-5-17(11-18)14-25/h4-8,11-12,21H,2-3,9-10,13,15H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:19,15,16,2,3,4,5,6,17,18,7,8,20,1,21,11,9,10,12,13,22,14,27,28,23,25,24,26/E:(2,3)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8;s6;s8d12;;;s15;s15;s16;;s11s14;;s10s21;t1;s17s18s21;s14s19s22;d14;s12;s13;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:4.2645,1.8156,0;3.7593,4.4151,0;4.2581,3.5483,0;2.7541,4.4135,0;-3.5062,5.2678,0;-4.5062,5.2707,0;2.7568,2.6786,0;-3.5061,3.5327,0;3.762,2.6801,0;2.2477,3.5453,0;-3.0036,4.4033,0;-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;4.7671,.951,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.0087,4.403,0;-5.0112,2.6606,0;4.0093,4.8481,0;4.7581,3.5491,0;2.5047,4.8469,0;-3.2562,5.7009,0;-4.7556,5.704,0;2.5087,2.2444,0;-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;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;
Duplicates	CHEMBL108376_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p0.sdf