CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110924_s0_p7 (11830)

Formula C₂₁H₂₄Cl₃N₂O

MW 426.79

InChIKey SIZKUYOITMKTBV-PVQUUKJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

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 1

XLogP3 0

XLogP 5.64

logP 5.6369

PSA 24.75

MR 118.137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.50112

PM7_Total_Energy_ev -4365.60088

PM7_Electronic_Energy_ev -36766.39874

PM7_Dipole_Debye 13.49011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.759

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 421.94

PM7_COSMO_Volue_cubic_ang 495.65

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 11.759

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 6.952725399975941

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

SMILES c1cc(cc(c1)Cl)C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES Clc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1

InChI 1/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/p+1/fC21H24Cl3N2O/h26H/q+1

InChI_3D 1S/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,14,15,1,2,4,3,5,16,17,6,19,7,20,8,9,10,11,12,21,13,25,26,27,23,22,24/E:(2,3)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NOClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.6511,5.118,0;.9064,4.4505,0;-5.4727,2.1826,0;1.4414,6.1011,0;-6.2174,1.515,0;-4.3108,.8939,0;-.2555,5.7391,0;-4.5205,1.877,0;-.0458,4.756,0;.487,6.4166,0;-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;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;.2784,7.3946,0;-6.7523,-.1355,0;-4.8447,-.7616,0;2.1265,4.9631,0;1.0107,3.9615,0;-5.577,2.6716,0;1.8137,6.4348,0;-6.6928,1.6699,0;-3.8347,.7411,0;-.7316,5.8919,0;.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 CHEMBL110924_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.sdf

Formula	C₂₁H₂₄Cl₃N₂O
MW	426.79
InChIKey	SIZKUYOITMKTBV-PVQUUKJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
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	1
XLogP3	0
XLogP	5.64
logP	5.6369
PSA	24.75
MR	118.137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.50112
PM7_Total_Energy_ev	-4365.60088
PM7_Electronic_Energy_ev	-36766.39874
PM7_Dipole_Debye	13.49011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.759
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	421.94
PM7_COSMO_Volue_cubic_ang	495.65
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	11.759
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	6.952725399975941
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chlorophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1)Cl)C(C[NH+]2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	Clc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C[NH+]1CCCC1
InChI	1/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/p+1/fC21H24Cl3N2O/h26H/q+1
InChI_3D	1S/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,14,15,1,2,4,3,5,16,17,6,19,7,20,8,9,10,11,12,21,13,25,26,27,23,22,24/E:(2,3)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NOClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.6511,5.118,0;.9064,4.4505,0;-5.4727,2.1826,0;1.4414,6.1011,0;-6.2174,1.515,0;-4.3108,.8939,0;-.2555,5.7391,0;-4.5205,1.877,0;-.0458,4.756,0;.487,6.4166,0;-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;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;.2784,7.3946,0;-6.7523,-.1355,0;-4.8447,-.7616,0;2.1265,4.9631,0;1.0107,3.9615,0;-5.577,2.6716,0;1.8137,6.4348,0;-6.6928,1.6699,0;-3.8347,.7411,0;-.7316,5.8919,0;.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	CHEMBL110924_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p7.sdf