CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108376_s0_p7 (8951)

Formula C₂₂H₂₄Cl₂N₃O

MW 417.36

InChIKey LNWPIQUISKLPLO-RNXSEYQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.85518

PSA 48.54

MR 117.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.75949

PM7_Total_Energy_ev -4406.95046

PM7_Electronic_Energy_ev -37501.91507

PM7_Dipole_Debye 14.8027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 427.47

PM7_COSMO_Volue_cubic_ang 500.93

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -7.734

PM7_Electronigativity_ev 7.734

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 7.384537777777778

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

SMILES C(#N)c1cccc(c1)C(C[NH+]2CCCC2)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)C[NH+]1CCCC1

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/p+1/fC22H24Cl2N3O/h27H/q+1

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/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:2.6104,4.8218,0;.4945,6.4142,0;1.4453,6.1045,0;-.2511,5.74,0;-5.4727,2.1826,0;-6.2174,1.515,0;.9127,4.4532,0;-4.3108,.8939,0;1.6582,5.1274,0;-.0458,4.756,0;-4.5205,1.877,0;-6.0077,.532,0;-5.0533,.2164,0;-3.0372,3.2185,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8754,1.9338,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;3.5625,4.5162,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-6.7523,-.1355,0;-4.8447,-.7616,0;.3902,6.9032,0;1.8162,6.4399,0;-.7265,5.8949,0;-5.577,2.6716,0;-6.6928,1.6699,0;1.0191,3.9646,0;-3.8347,.7411,0;.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;-2.3642,1.8288,0;-1.3865,2.0388,0;-1.7704,1.445,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6791,3.9531,0;.835,1.9145,0;

Duplicates CHEMBL108376_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.sdf

Formula	C₂₂H₂₄Cl₂N₃O
MW	417.36
InChIKey	LNWPIQUISKLPLO-RNXSEYQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.85518
PSA	48.54
MR	117.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.75949
PM7_Total_Energy_ev	-4406.95046
PM7_Electronic_Energy_ev	-37501.91507
PM7_Dipole_Debye	14.8027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	427.47
PM7_COSMO_Volue_cubic_ang	500.93
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-7.734
PM7_Electronigativity_ev	7.734
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	7.384537777777778
OPENEYE_Name	~{N}-[(1~{S})-1-(3-cyanophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide
SMILES	C(#N)c1cccc(c1)C(C[NH+]2CCCC2)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)C[NH+]1CCCC1
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/p+1/fC22H24Cl2N3O/h27H/q+1
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/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:2.6104,4.8218,0;.4945,6.4142,0;1.4453,6.1045,0;-.2511,5.74,0;-5.4727,2.1826,0;-6.2174,1.515,0;.9127,4.4532,0;-4.3108,.8939,0;1.6582,5.1274,0;-.0458,4.756,0;-4.5205,1.877,0;-6.0077,.532,0;-5.0533,.2164,0;-3.0372,3.2185,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8754,1.9338,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;3.5625,4.5162,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-6.7523,-.1355,0;-4.8447,-.7616,0;.3902,6.9032,0;1.8162,6.4399,0;-.7265,5.8949,0;-5.577,2.6716,0;-6.6928,1.6699,0;1.0191,3.9646,0;-3.8347,.7411,0;.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;-2.3642,1.8288,0;-1.3865,2.0388,0;-1.7704,1.445,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.6791,3.9531,0;.835,1.9145,0;
Duplicates	CHEMBL108376_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108376_s0_p7.sdf