CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108344_p7 (8907)

Formula C₂₁H₂₃Cl₂N₂O

MW 390.33

InChIKey AHJJCDWRBWUNDK-JHBIEGHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.7595

PSA 24.75

MR 112.653

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.87404

PM7_Total_Energy_ev -4084.11871

PM7_Electronic_Energy_ev -34223.14816

PM7_Dipole_Debye 15.60896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.714

PM7_LUMO_Energy_ev -3.361

PM7_COSMO_Area_square_ang 394.49

PM7_COSMO_Volue_cubic_ang 468.6

PM7_Electron_Affinity_ev 3.361

PM7_Ionization_Energy_ev 11.714

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -7.5375

PM7_Electronigativity_ev 7.5375

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 6.801616934035676

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-2-(2,5-dihydro-1~{H}-pyrrol-1-ium-1-yl)-1-phenyl-ethyl]-~{N}-methyl-acetamide

SMILES c1ccc(cc1)C(C[NH+]2CC=CC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES O=C(N([C@@H](c1ccccc1)C[N@@H+]1CC=CC1)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/p+1/fC21H23Cl2N2O/h25H/q+1

InChI_3D 1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,1,2,3,13,14,4,5,6,7,16,17,8,19,20,10,9,11,12,21,15,25,26,23,22,24/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;;s13;s14;;s10s15;;s9s20;s16s17s20;s15s18s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.4453,6.1045,0;.4945,6.4142,0;1.6582,5.1274,0;-.2511,5.74,0;.9127,4.4532,0;-5.4727,2.1826,0;-6.2174,1.515,0;-4.3108,.8939,0;-.0458,4.756,0;-4.5205,1.877,0;-6.0077,.532,0;-5.0533,.2164,0;;1.0015,0,0;-3.0372,3.2185,0;-.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;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-6.7523,-.1355,0;-4.8447,-.7616,0;1.8162,6.4399,0;.3902,6.9032,0;2.1343,4.9746,0;-.7265,5.8949,0;1.0191,3.9646,0;-5.577,2.6716,0;-6.6928,1.6699,0;-3.8347,.7411,0;-.2944,-.4041,0;1.2949,-.4049,0;-.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 CHEMBL108344_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.sdf

Formula	C₂₁H₂₃Cl₂N₂O
MW	390.33
InChIKey	AHJJCDWRBWUNDK-JHBIEGHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.7595
PSA	24.75
MR	112.653
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.87404
PM7_Total_Energy_ev	-4084.11871
PM7_Electronic_Energy_ev	-34223.14816
PM7_Dipole_Debye	15.60896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.714
PM7_LUMO_Energy_ev	-3.361
PM7_COSMO_Area_square_ang	394.49
PM7_COSMO_Volue_cubic_ang	468.6
PM7_Electron_Affinity_ev	3.361
PM7_Ionization_Energy_ev	11.714
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-7.5375
PM7_Electronigativity_ev	7.5375
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	6.801616934035676
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-2-(2,5-dihydro-1~{H}-pyrrol-1-ium-1-yl)-1-phenyl-ethyl]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)C(C[NH+]2CC=CC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	O=C(N([C@@H](c1ccccc1)C[N@@H+]1CC=CC1)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/p+1/fC21H23Cl2N2O/h25H/q+1
InChI_3D	1S/C21H22Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-10,13,20H,11-12,14-15H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,1,2,3,13,14,4,5,6,7,16,17,8,19,20,10,9,11,12,21,15,25,26,23,22,24/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;d13;;s13;s14;;s10s15;;s9s20;s16s17s20;s15s18s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.4453,6.1045,0;.4945,6.4142,0;1.6582,5.1274,0;-.2511,5.74,0;.9127,4.4532,0;-5.4727,2.1826,0;-6.2174,1.515,0;-4.3108,.8939,0;-.0458,4.756,0;-4.5205,1.877,0;-6.0077,.532,0;-5.0533,.2164,0;;1.0015,0,0;-3.0372,3.2185,0;-.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;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;-6.7523,-.1355,0;-4.8447,-.7616,0;1.8162,6.4399,0;.3902,6.9032,0;2.1343,4.9746,0;-.7265,5.8949,0;1.0191,3.9646,0;-5.577,2.6716,0;-6.6928,1.6699,0;-3.8347,.7411,0;-.2944,-.4041,0;1.2949,-.4049,0;-.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	CHEMBL108344_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108344_p7.sdf