CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101060_s0_p0 (1127)

Formula C₂₁H₂₈F₂N₂O

MW 362.46

InChIKey RQCPKEYSYMOSFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.8422

PSA 26.71

MR 101.221

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.48444

PM7_Total_Energy_ev -4555.67328

PM7_Electronic_Energy_ev -35534.14354

PM7_Dipole_Debye 2.81517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 385.41

PM7_COSMO_Volue_cubic_ang 475.92

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.3534757616124176

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl-methyl-amino]butan-1-ol

SMILES c1cc(ccc1CN(C)CCN(C)CCCC(c2ccc(cc2)F)O)F

Canonical_SMILES CN(CCN(Cc1ccc(cc1)F)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3

InChI_3D 1S/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:14,13,16,17,1,2,3,4,5,6,7,8,18,20,19,15,9,10,11,12,21,25,26,23,22,24/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;;s19;s10s17;s13s15s19;s14s18s20;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4656,-8.9975,0;-1.7306,-8.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,-10.0027,0;-1.7306,-10.0027,0;;-2.5981,-8.5,0;0,2.0104,0;-2.5981,-10.5104,0;.866,-2.5,0;-3.4641,-3,0;0,-1,0;-2.5981,-5.5,0;-2.5981,-6.5,0;-2.5981,-4.5,0;-.866,-2.5,0;-1.7321,-3,0;-2.5981,-7.5,0;0,-2,0;-2.5981,-3.5,0;-1.5981,-7.5,0;0,3.0104,0;-2.5981,-11.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8982,-8.7469,0;-1.2979,-8.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8993,-10.2514,0;-1.2968,-10.2514,0;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-3.2141,-2.567,0;-3.7141,-3.433,0;-3.8971,-2.75,0;-.5,-1,0;.5,-1,0;-2.0981,-5.5,0;-3.0981,-5.5,0;-3.0981,-6.5,0;-2.0981,-6.5,0;-2.0981,-4.5,0;-3.0981,-4.5,0;-.616,-2.933,0;-1.116,-2.067,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.0981,-7.5,0;-1.3481,-7.067,0;

Duplicates CHEMBL101060_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.sdf

Formula	C₂₁H₂₈F₂N₂O
MW	362.46
InChIKey	RQCPKEYSYMOSFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.8422
PSA	26.71
MR	101.221
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.48444
PM7_Total_Energy_ev	-4555.67328
PM7_Electronic_Energy_ev	-35534.14354
PM7_Dipole_Debye	2.81517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	385.41
PM7_COSMO_Volue_cubic_ang	475.92
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.3534757616124176
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl-methyl-amino]butan-1-ol
SMILES	c1cc(ccc1CN(C)CCN(C)CCCC(c2ccc(cc2)F)O)F
Canonical_SMILES	CN(CCN(Cc1ccc(cc1)F)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3
InChI_3D	1S/C21H28F2N2O/c1-24(13-3-4-21(26)18-7-11-20(23)12-8-18)14-15-25(2)16-17-5-9-19(22)10-6-17/h5-12,21,26H,3-4,13-16H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:14,13,16,17,1,2,3,4,5,6,7,8,18,20,19,15,9,10,11,12,21,25,26,23,22,24/E:(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;;s19;s10s17;s13s15s19;s14s18s20;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4656,-8.9975,0;-1.7306,-8.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,-10.0027,0;-1.7306,-10.0027,0;;-2.5981,-8.5,0;0,2.0104,0;-2.5981,-10.5104,0;.866,-2.5,0;-3.4641,-3,0;0,-1,0;-2.5981,-5.5,0;-2.5981,-6.5,0;-2.5981,-4.5,0;-.866,-2.5,0;-1.7321,-3,0;-2.5981,-7.5,0;0,-2,0;-2.5981,-3.5,0;-1.5981,-7.5,0;0,3.0104,0;-2.5981,-11.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8982,-8.7469,0;-1.2979,-8.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8993,-10.2514,0;-1.2968,-10.2514,0;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-3.2141,-2.567,0;-3.7141,-3.433,0;-3.8971,-2.75,0;-.5,-1,0;.5,-1,0;-2.0981,-5.5,0;-3.0981,-5.5,0;-3.0981,-6.5,0;-2.0981,-6.5,0;-2.0981,-4.5,0;-3.0981,-4.5,0;-.616,-2.933,0;-1.116,-2.067,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.0981,-7.5,0;-1.3481,-7.067,0;
Duplicates	CHEMBL101060_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101060_s0_p0.sdf