CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111139_p0 (12095)

Formula C₁₉H₁₉FN₂

MW 294.37

InChIKey NLRFUEJNBSGTGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.82098

PSA 27.03

MR 89.024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.06249

PM7_Total_Energy_ev -3427.07693

PM7_Electronic_Energy_ev -24600.41973

PM7_Dipole_Debye 2.36395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 326.64

PM7_COSMO_Volue_cubic_ang 373.33

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 2.415551417252539

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-4-phenyl-piperidine-4-carbonitrile

SMILES C(#N)C1(CCN(CC1)Cc2ccc(cc2)F)c3ccccc3

Canonical_SMILES N#CC1(CCN(CC1)Cc1ccc(cc1)F)c1ccccc1

InChI 1/C19H19FN2/c20-18-8-6-16(7-9-18)14-22-12-10-19(15-21,11-13-22)17-4-2-1-3-5-17/h1-9H,10-14H2

InChI_3D 1S/C19H19FN2/c20-18-8-6-16(7-9-18)14-22-12-10-19(15-21,11-13-22)17-4-2-1-3-5-17/h1-9H,10-14H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,14,15,16,17,19,1,12,11,13,18,22,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;;s14;s15;s1s11s14s15;s12;t1;s16s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:1.1236,-1.3417,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;-1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;0,7.0208,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL111139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.sdf

Formula	C₁₉H₁₉FN₂
MW	294.37
InChIKey	NLRFUEJNBSGTGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.82098
PSA	27.03
MR	89.024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.06249
PM7_Total_Energy_ev	-3427.07693
PM7_Electronic_Energy_ev	-24600.41973
PM7_Dipole_Debye	2.36395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	326.64
PM7_COSMO_Volue_cubic_ang	373.33
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	2.415551417252539
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-phenyl-piperidine-4-carbonitrile
SMILES	C(#N)C1(CCN(CC1)Cc2ccc(cc2)F)c3ccccc3
Canonical_SMILES	N#CC1(CCN(CC1)Cc1ccc(cc1)F)c1ccccc1
InChI	1/C19H19FN2/c20-18-8-6-16(7-9-18)14-22-12-10-19(15-21,11-13-22)17-4-2-1-3-5-17/h1-9H,10-14H2
InChI_3D	1S/C19H19FN2/c20-18-8-6-16(7-9-18)14-22-12-10-19(15-21,11-13-22)17-4-2-1-3-5-17/h1-9H,10-14H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,14,15,16,17,19,1,12,11,13,18,22,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:41nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;;s14;s15;s1s11s14s15;s12;t1;s16s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:1.1236,-1.3417,0;-2.4144,-2.883,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;-1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;0,7.0208,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL111139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p0.sdf