CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109183_s0_p7 (9845)

Formula C₂₁H₂₁Cl₂F₆N₂O

MW 502.31

InChIKey WBWPKPCFEIYLFZ-XOJCTCJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 5.79

logP 6.675

PSA 29.08

MR 118.222

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.98676

PM7_Total_Energy_ev -6851.83578

PM7_Electronic_Energy_ev -51975.85368

PM7_Dipole_Debye 35.14251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 443.24

PM7_COSMO_Volue_cubic_ang 540.61

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -8.0165

PM7_Electronigativity_ev 8.0165

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 8.204298768032682

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

SMILES c1cc(c(cc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)Cl)Cl

Canonical_SMILES Clc1cc(ccc1Cl)[C@H](N1CC[NH2+]CC1)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/p+1/fC21H21Cl2F6N2O/h30H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFClClHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7327,-5.504,0;1.7371,-6.504,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;-.0024,-5.5066,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;.8673,-7.0079,0;-.0069,-6.5117,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;.8717,-8.0078,0;-.8722,-7.013,0;2.1654,-5.2533,0;2.1708,-6.7527,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.435,-5.2559,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL109183_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.sdf

Formula	C₂₁H₂₁Cl₂F₆N₂O
MW	502.31
InChIKey	WBWPKPCFEIYLFZ-XOJCTCJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	5.79
logP	6.675
PSA	29.08
MR	118.222
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.98676
PM7_Total_Energy_ev	-6851.83578
PM7_Electronic_Energy_ev	-51975.85368
PM7_Dipole_Debye	35.14251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	443.24
PM7_COSMO_Volue_cubic_ang	540.61
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-8.0165
PM7_Electronigativity_ev	8.0165
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	8.204298768032682
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3,4-dichlorophenyl)ethyl]piperazin-4-ium
SMILES	c1cc(c(cc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)Cl)Cl
Canonical_SMILES	Clc1cc(ccc1Cl)[C@H](N1CC[NH2+]CC1)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/p+1/fC21H21Cl2F6N2O/h30H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOFFFFFFClClHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7327,-5.504,0;1.7371,-6.504,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;-.0024,-5.5066,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;.8673,-7.0079,0;-.0069,-6.5117,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;.8717,-8.0078,0;-.8722,-7.013,0;2.1654,-5.2533,0;2.1708,-6.7527,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.435,-5.2559,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL109183_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109183_s0_p7.sdf