CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109514_s0_p0 (10222)

Formula C₂₁H₂₁F₇N₂O

MW 450.41

InChIKey LEPMWVSFBIGRRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

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 0

XLogP3 0

XLogP 4.69

logP 5.2931

PSA 24.5

MR 107.198

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.424

PM7_Total_Energy_ev -6790.20785

PM7_Electronic_Energy_ev -49189.15101

PM7_Dipole_Debye 5.79982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 413.53

PM7_COSMO_Volue_cubic_ang 499.9

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.430574403250381

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

SMILES c1cc(ccc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)F

Canonical_SMILES Fc1ccc(cc1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2

InChI_3D 1S/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,8,10,11,12,19,20,21,25,26,27,28,29,30,31,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)(23,24,25,26,27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0001,5.5101,0;1.7349,5.5101,0;-.0001,6.5153,0;1.7349,6.5153,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;.8674,7.023,0;;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;.8674,8.023,0;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;-.4327,5.2595,0;2.1676,5.2595,0;-.4338,6.764,0;2.1686,6.764,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.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 CHEMBL109514_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.sdf

Formula	C₂₁H₂₁F₇N₂O
MW	450.41
InChIKey	LEPMWVSFBIGRRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
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	0
XLogP3	0
XLogP	4.69
logP	5.2931
PSA	24.5
MR	107.198
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.424
PM7_Total_Energy_ev	-6790.20785
PM7_Electronic_Energy_ev	-49189.15101
PM7_Dipole_Debye	5.79982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	413.53
PM7_COSMO_Volue_cubic_ang	499.9
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.430574403250381
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]piperazine
SMILES	c1cc(ccc1C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)F
Canonical_SMILES	Fc1ccc(cc1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2
InChI_3D	1S/C21H21F7N2O/c22-18-3-1-15(2-4-18)19(30-7-5-29-6-8-30)13-31-12-14-9-16(20(23,24)25)11-17(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,8,10,11,12,19,20,21,25,26,27,28,29,30,31,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)(23,24,25,26,27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0001,5.5101,0;1.7349,5.5101,0;-.0001,6.5153,0;1.7349,6.5153,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;.8674,7.023,0;;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;.8674,8.023,0;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;-.4327,5.2595,0;2.1676,5.2595,0;-.4338,6.764,0;2.1686,6.764,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.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	CHEMBL109514_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109514_s0_p0.sdf