CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104805_p0 (5000)

Formula C₂₁H₂₅FN₂O

MW 340.44

InChIKey RZIVFBRAKJMQQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.0627

PSA 15.71

MR 108.378

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.46707

PM7_Total_Energy_ev -4048.47987

PM7_Electronic_Energy_ev -30067.09851

PM7_Dipole_Debye 1.60314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 385.31

PM7_COSMO_Volue_cubic_ang 432.93

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.3276390542114114

OPENEYE_Name 1-[(~{E})-4-(4-fluorophenyl)but-3-enyl]-4-(2-methoxyphenyl)piperazine

SMILES c1ccc(c(c1)N2CCN(CC2)CCC=Cc3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC/C=C/c1ccc(cc1)F

InChI 1/C21H25FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-4,6-12H,5,13-17H2,1H3

InChI_3D 1S/C21H25FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-4,6-12H,5,13-17H2,1H3/b6-4+

AuxInfo 1/0/N:19,1,2,14,20,13,5,6,3,4,7,8,21,17,18,15,16,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;w13;;;s15;s16;;s14;s20;s10s15s16;s17s18s21;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.8661,6.5101,0;.8689,6.5101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8661,7.5153,0;.8689,7.5153,0;.0014,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,8.023,0;.0014,5.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.0014,9.023,0;2.1732,-3.2464,0;.8785,-4.0027,0;-1.2988,6.2595,0;1.3015,6.2595,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2999,7.764,0;1.3026,7.764,0;-.4316,4.7626,0;1.3004,4.7626,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL104805_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.sdf

Formula	C₂₁H₂₅FN₂O
MW	340.44
InChIKey	RZIVFBRAKJMQQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.0627
PSA	15.71
MR	108.378
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.46707
PM7_Total_Energy_ev	-4048.47987
PM7_Electronic_Energy_ev	-30067.09851
PM7_Dipole_Debye	1.60314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	385.31
PM7_COSMO_Volue_cubic_ang	432.93
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.3276390542114114
OPENEYE_Name	1-[(~{E})-4-(4-fluorophenyl)but-3-enyl]-4-(2-methoxyphenyl)piperazine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCC=Cc3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC/C=C/c1ccc(cc1)F
InChI	1/C21H25FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-4,6-12H,5,13-17H2,1H3
InChI_3D	1S/C21H25FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-4,6-12H,5,13-17H2,1H3/b6-4+
AuxInfo	1/0/N:19,1,2,14,20,13,5,6,3,4,7,8,21,17,18,15,16,9,12,10,11,25,23,22,24/E:(9,10)(11,12)(14,15)(16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;w13;;;s15;s16;;s14;s20;s10s15s16;s17s18s21;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.8661,6.5101,0;.8689,6.5101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8661,7.5153,0;.8689,7.5153,0;.0014,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,8.023,0;.0014,5.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.0014,9.023,0;2.1732,-3.2464,0;.8785,-4.0027,0;-1.2988,6.2595,0;1.3015,6.2595,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2999,7.764,0;1.3026,7.764,0;-.4316,4.7626,0;1.3004,4.7626,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL104805_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104805_p0.sdf