CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100408_p0 (432)

Formula C₂₇H₃₁F₃N₂

MW 440.55

InChIKey GUEOGABVYDIVQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.01

logP 6.0798

PSA 6.48

MR 124.504

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.41622

PM7_Total_Energy_ev -5503.25055

PM7_Electronic_Energy_ev -47571.15755

PM7_Dipole_Debye 3.84928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 449.03

PM7_COSMO_Volue_cubic_ang 569.41

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.437192385639838

OPENEYE_Name ~{N}-[4,4-bis(4-fluorophenyl)butyl]-~{N}'-[(4-fluorophenyl)methyl]-~{N},~{N}'-dimethyl-ethane-1,2-diamine

SMILES c1cc(ccc1CN(C)CCN(C)CCCC(c2ccc(cc2)F)c3ccc(cc3)F)F

Canonical_SMILES CN(CCN(Cc1ccc(cc1)F)C)CCCC(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3

InChI_3D 1S/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3

AuxInfo 1/0/N:20,19,22,23,1,2,3,4,5,6,7,8,9,10,11,12,24,26,25,21,13,14,15,16,17,18,27,30,31,32,29,28/E:(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)(25,26)(29,30)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;;s22;s22;;s25;s14s15s23;s19s21s25;s20s24s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.3506,-8.3675,0;-.3506,-6.6325,0;-4.8456,-6.6325,0;-4.8456,-8.3675,0;-.8675,1.5027,0;.8675,1.5027,0;.6546,-8.3675,0;.6546,-6.6325,0;-5.8508,-6.6325,0;-5.8508,-8.3675,0;;-.8481,-7.5,0;-4.3481,-7.5,0;0,2.0104,0;1.1623,-7.5,0;-6.3585,-7.5,0;.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;0,3.0104,0;2.1623,-7.5,0;-7.3585,-7.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.6012,-8.8002,0;-.6012,-6.1999,0;-4.5949,-6.1999,0;-4.5949,-8.8002,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9033,-8.8012,0;.9033,-6.1988,0;-6.0995,-6.1988,0;-6.0995,-8.8012,0;.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;-2.5981,-8,0;

Duplicates CHEMBL100408_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.sdf

Formula	C₂₇H₃₁F₃N₂
MW	440.55
InChIKey	GUEOGABVYDIVQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.01
logP	6.0798
PSA	6.48
MR	124.504
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.41622
PM7_Total_Energy_ev	-5503.25055
PM7_Electronic_Energy_ev	-47571.15755
PM7_Dipole_Debye	3.84928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	449.03
PM7_COSMO_Volue_cubic_ang	569.41
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.437192385639838
OPENEYE_Name	~{N}-[4,4-bis(4-fluorophenyl)butyl]-~{N}'-[(4-fluorophenyl)methyl]-~{N},~{N}'-dimethyl-ethane-1,2-diamine
SMILES	c1cc(ccc1CN(C)CCN(C)CCCC(c2ccc(cc2)F)c3ccc(cc3)F)F
Canonical_SMILES	CN(CCN(Cc1ccc(cc1)F)C)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3
InChI_3D	1S/C27H31F3N2/c1-31(18-19-32(2)20-21-5-11-24(28)12-6-21)17-3-4-27(22-7-13-25(29)14-8-22)23-9-15-26(30)16-10-23/h5-16,27H,3-4,17-20H2,1-2H3
AuxInfo	1/0/N:20,19,22,23,1,2,3,4,5,6,7,8,9,10,11,12,24,26,25,21,13,14,15,16,17,18,27,30,31,32,29,28/E:(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)(25,26)(29,30)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;;s22;s22;;s25;s14s15s23;s19s21s25;s20s24s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.3506,-8.3675,0;-.3506,-6.6325,0;-4.8456,-6.6325,0;-4.8456,-8.3675,0;-.8675,1.5027,0;.8675,1.5027,0;.6546,-8.3675,0;.6546,-6.6325,0;-5.8508,-6.6325,0;-5.8508,-8.3675,0;;-.8481,-7.5,0;-4.3481,-7.5,0;0,2.0104,0;1.1623,-7.5,0;-6.3585,-7.5,0;.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;0,3.0104,0;2.1623,-7.5,0;-7.3585,-7.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.6012,-8.8002,0;-.6012,-6.1999,0;-4.5949,-6.1999,0;-4.5949,-8.8002,0;-1.3012,1.7514,0;1.3012,1.7514,0;.9033,-8.8012,0;.9033,-6.1988,0;-6.0995,-6.1988,0;-6.0995,-8.8012,0;.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;-2.5981,-8,0;
Duplicates	CHEMBL100408_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100408_p0.sdf