CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109183_s0_p0 (9844)

Formula C₂₁H₂₀Cl₂F₆N₂O

MW 501.31

InChIKey WBWPKPCFEIYLFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 5.79

logP 6.4608

PSA 24.5

MR 117.26

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.35858

PM7_Total_Energy_ev -6844.99151

PM7_Electronic_Energy_ev -51527.40804

PM7_Dipole_Debye 5.93889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 440.35

PM7_COSMO_Volue_cubic_ang 537.56

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.497601898574492

OPENEYE_Name 1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3,4-dichlorophenyl)ethyl]piperazine

SMILES c1cc(c(cc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)Cl)Cl

Canonical_SMILES Clc1cc(ccc1Cl)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H20Cl2F6N2O/c22-17-2-1-14(9-18(17)23)19(31-5-3-30-4-6-31)12-32-11-13-7-15(20(24,25)26)10-16(8-13)21(27,28)29/h1-2,7-10,19,30H,3-6,11-12H2

InChI_3D 1S/C21H20Cl2F6N2O/c22-17-2-1-14(9-18(17)23)19(31-5-3-30-4-6-31)12-32-11-13-7-15(20(24,25)26)10-16(8-13)21(27,28)29/h1-2,7-10,19,30H,3-6,11-12H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,13,14,15,16,3,4,6,5,17,18,8,7,9,10,11,12,19,20,21,31,32,25,26,27,28,29,30,22,23,24/E:(3,4)(5,6)(7,8)(15,16)(20,21)(24,25,26,27,28,29)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;s3d5;d4s5;s2;s6d11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:.0021,5.5139,0;-.0023,6.5139,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;1.7372,5.5165,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;.8675,7.0178,0;1.7417,6.5216,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;7.7337,2.0229,0;5.9987,1.028,0;7.3637,.658,0;6.0124,5.5034,0;7.743,4.5009,0;7.3789,5.8675,0;.8631,8.0177,0;2.607,7.0229,0;-.4306,5.2632,0;-.436,6.7626,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;2.1698,5.2658,0;-.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;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL109183_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.sdf

Formula	C₂₁H₂₀Cl₂F₆N₂O
MW	501.31
InChIKey	WBWPKPCFEIYLFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	5.79
logP	6.4608
PSA	24.5
MR	117.26
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.35858
PM7_Total_Energy_ev	-6844.99151
PM7_Electronic_Energy_ev	-51527.40804
PM7_Dipole_Debye	5.93889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	440.35
PM7_COSMO_Volue_cubic_ang	537.56
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.497601898574492
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3,4-dichlorophenyl)ethyl]piperazine
SMILES	c1cc(c(cc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)Cl)Cl
Canonical_SMILES	Clc1cc(ccc1Cl)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H20Cl2F6N2O/c22-17-2-1-14(9-18(17)23)19(31-5-3-30-4-6-31)12-32-11-13-7-15(20(24,25)26)10-16(8-13)21(27,28)29/h1-2,7-10,19,30H,3-6,11-12H2
InChI_3D	1S/C21H20Cl2F6N2O/c22-17-2-1-14(9-18(17)23)19(31-5-3-30-4-6-31)12-32-11-13-7-15(20(24,25)26)10-16(8-13)21(27,28)29/h1-2,7-10,19,30H,3-6,11-12H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,13,14,15,16,3,4,6,5,17,18,8,7,9,10,11,12,19,20,21,31,32,25,26,27,28,29,30,22,23,24/E:(3,4)(5,6)(7,8)(15,16)(20,21)(24,25,26,27,28,29)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;s3d5;d4s5;s2;s6d11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:.0021,5.5139,0;-.0023,6.5139,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;1.7372,5.5165,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;.8675,7.0178,0;1.7417,6.5216,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;7.7337,2.0229,0;5.9987,1.028,0;7.3637,.658,0;6.0124,5.5034,0;7.743,4.5009,0;7.3789,5.8675,0;.8631,8.0177,0;2.607,7.0229,0;-.4306,5.2632,0;-.436,6.7626,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;2.1698,5.2658,0;-.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;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL109183_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p0.sdf