CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108998_s0_p7 (9640)

Formula C₂₂H₂₇Cl₂N₂O₂

MW 422.37

InChIKey LISIIQJRTQSYKZ-UMEGJODYNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.9921

PSA 33.98

MR 119.619

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.94027

PM7_Total_Energy_ev -4557.0795

PM7_Electronic_Energy_ev -40827.31284

PM7_Dipole_Debye 16.56086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.591

PM7_LUMO_Energy_ev -3.103

PM7_COSMO_Area_square_ang 399.64

PM7_COSMO_Volue_cubic_ang 508.9

PM7_Electron_Affinity_ev 3.103

PM7_Ionization_Energy_ev 11.591

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -7.347

PM7_Electronigativity_ev 7.347

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 6.359379005655042

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

SMILES c1cc(ccc1C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC

Canonical_SMILES COc1ccc(cc1)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1

InChI 1/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/p+1/fC22H27Cl2N2O2/h26H/q+1

InChI_3D 1S/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:18,19,14,15,3,1,2,4,5,6,16,17,7,20,21,9,8,10,11,12,22,13,27,28,24,23,25,26/E:(3,4)(6,7)(8,9)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s13s18s22;d13;s10s19;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;s23;/rC:.9051,4.4463,0;-.2586,5.7332,0;-5.4727,2.1826,0;1.6506,5.1206,0;.4869,6.4074,0;-6.2174,1.515,0;-4.3108,.8939,0;-.0458,4.756,0;-4.5205,1.877,0;1.4453,6.1045,0;-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;3.1387,6.4683,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;2.187,6.7752,0;-6.7523,-.1355,0;-4.8447,-.7616,0;1.0094,3.9573,0;-.7347,5.8859,0;-5.577,2.6716,0;2.126,4.9657,0;.3804,6.8959,0;-6.6928,1.6699,0;-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;-1.7704,1.445,0;-1.3865,2.0388,0;2.9853,5.9924,0;3.2922,6.9442,0;3.6146,6.3148,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6791,3.9531,0;.835,1.9145,0;

Duplicates CHEMBL108998_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.sdf

Formula	C₂₂H₂₇Cl₂N₂O₂
MW	422.37
InChIKey	LISIIQJRTQSYKZ-UMEGJODYNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.9921
PSA	33.98
MR	119.619
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.94027
PM7_Total_Energy_ev	-4557.0795
PM7_Electronic_Energy_ev	-40827.31284
PM7_Dipole_Debye	16.56086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.591
PM7_LUMO_Energy_ev	-3.103
PM7_COSMO_Area_square_ang	399.64
PM7_COSMO_Volue_cubic_ang	508.9
PM7_Electron_Affinity_ev	3.103
PM7_Ionization_Energy_ev	11.591
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-7.347
PM7_Electronigativity_ev	7.347
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	6.359379005655042
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1cc(ccc1C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1
InChI	1/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/p+1/fC22H27Cl2N2O2/h26H/q+1
InChI_3D	1S/C22H26Cl2N2O2/c1-25(22(27)14-16-5-10-19(23)20(24)13-16)21(15-26-11-3-4-12-26)17-6-8-18(28-2)9-7-17/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:18,19,14,15,3,1,2,4,5,6,16,17,7,20,21,9,8,10,11,12,22,13,27,28,24,23,25,26/E:(3,4)(6,7)(8,9)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s14;s14;s15;;;s9s13;;s8s21;s16s17s21;s13s18s22;d13;s10s19;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;s23;/rC:.9051,4.4463,0;-.2586,5.7332,0;-5.4727,2.1826,0;1.6506,5.1206,0;.4869,6.4074,0;-6.2174,1.515,0;-4.3108,.8939,0;-.0458,4.756,0;-4.5205,1.877,0;1.4453,6.1045,0;-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;3.1387,6.4683,0;-3.7788,2.5477,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;2.187,6.7752,0;-6.7523,-.1355,0;-4.8447,-.7616,0;1.0094,3.9573,0;-.7347,5.8859,0;-5.577,2.6716,0;2.126,4.9657,0;.3804,6.8959,0;-6.6928,1.6699,0;-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;-1.7704,1.445,0;-1.3865,2.0388,0;2.9853,5.9924,0;3.2922,6.9442,0;3.6146,6.3148,0;-3.4435,2.1769,0;-4.1142,2.9186,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6791,3.9531,0;.835,1.9145,0;
Duplicates	CHEMBL108998_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108998_s0_p7.sdf