CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197770 (2540661)

Formula C₂₅H₃₀Cl₂N₂O₅

MW 509.43

InChIKey PDZAAJSKHSHEBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.69

logP 4.6167

PSA 68.31

MR 140.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.67222

PM7_Total_Energy_ev -5857.86997

PM7_Electronic_Energy_ev -50680.63459

PM7_Dipole_Debye 6.67585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 512.96

PM7_COSMO_Volue_cubic_ang 598.17

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.6880490075961774

OPENEYE_Name isopropyl 2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxo-ethoxy]-3-ethoxy-phenyl]acetate

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OC(C)C

Canonical_SMILES CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1Cl)Cl)CC(=O)OC(C)C

InChI 1/C25H30Cl2N2O5/c1-4-32-22-14-18(15-24(31)34-17(2)3)8-9-21(22)33-16-23(30)29-12-10-28(11-13-29)20-7-5-6-19(26)25(20)27/h5-9,14,17H,4,10-13,15-16H2,1-3H3

InChI_3D 1S/C25H30Cl2N2O5/c1-4-32-22-14-18(15-24(31)34-17(2)3)8-9-21(22)33-16-23(30)29-12-10-28(11-13-29)20-7-5-6-19(26)25(20)27/h5-9,14,17H,4,10-13,15-16H2,1-3H3

AuxInfo 1/0/N:19,20,21,24,1,5,3,2,4,15,16,17,18,6,22,23,25,7,11,8,9,10,13,14,12,33,34,26,27,28,29,31,30,32/E:(2,3)(10,11)(12,13)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;s6d9;d5;d8s11;;;;;s15;s16;;;;s7s14;s13;s19;s20s21;s8s15s16;s13s17s18;d13;d14;s9s23;s10s24;s14s25;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.0047,-2.9977,0;4.3285,1.5073,0;-.0046,-1.9976,0;3.4625,2.0074,0;.8585,-3.5027,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;3.4655,3.0126,0;4.3345,3.5177,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0724,5.5126,0;8.2884,.3547,0;7.2807,-1.3729,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;4.3271,1.0073,0;-.4372,-1.747,0;3.0291,1.7581,0;.8563,-4.0027,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.7203,.1028,0;7.8564,.6066,0;8.5403,.7866,0;6.8488,-1.121,0;7.7127,-1.6248,0;7.0288,-1.8049,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.2165,-.761,0;

Duplicates CHEMBL5197770

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.sdf

Formula	C₂₅H₃₀Cl₂N₂O₅
MW	509.43
InChIKey	PDZAAJSKHSHEBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.69
logP	4.6167
PSA	68.31
MR	140.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.67222
PM7_Total_Energy_ev	-5857.86997
PM7_Electronic_Energy_ev	-50680.63459
PM7_Dipole_Debye	6.67585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	512.96
PM7_COSMO_Volue_cubic_ang	598.17
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.6880490075961774
OPENEYE_Name	isopropyl 2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxo-ethoxy]-3-ethoxy-phenyl]acetate
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OC(C)C
Canonical_SMILES	CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1Cl)Cl)CC(=O)OC(C)C
InChI	1/C25H30Cl2N2O5/c1-4-32-22-14-18(15-24(31)34-17(2)3)8-9-21(22)33-16-23(30)29-12-10-28(11-13-29)20-7-5-6-19(26)25(20)27/h5-9,14,17H,4,10-13,15-16H2,1-3H3
InChI_3D	1S/C25H30Cl2N2O5/c1-4-32-22-14-18(15-24(31)34-17(2)3)8-9-21(22)33-16-23(30)29-12-10-28(11-13-29)20-7-5-6-19(26)25(20)27/h5-9,14,17H,4,10-13,15-16H2,1-3H3
AuxInfo	1/0/N:19,20,21,24,1,5,3,2,4,15,16,17,18,6,22,23,25,7,11,8,9,10,13,14,12,33,34,26,27,28,29,31,30,32/E:(2,3)(10,11)(12,13)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;s6d9;d5;d8s11;;;;;s15;s16;;;;s7s14;s13;s19;s20s21;s8s15s16;s13s17s18;d13;d14;s9s23;s10s24;s14s25;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.0047,-2.9977,0;4.3285,1.5073,0;-.0046,-1.9976,0;3.4625,2.0074,0;.8585,-3.5027,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;3.4655,3.0126,0;4.3345,3.5177,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0724,5.5126,0;8.2884,.3547,0;7.2807,-1.3729,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;4.3271,1.0073,0;-.4372,-1.747,0;3.0291,1.7581,0;.8563,-4.0027,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.7203,.1028,0;7.8564,.6066,0;8.5403,.7866,0;6.8488,-1.121,0;7.7127,-1.6248,0;7.0288,-1.8049,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.2165,-.761,0;
Duplicates	CHEMBL5197770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197770.sdf