CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111139_p7 (12096)

Formula C₁₉H₂₀FN₂

MW 295.38

InChIKey NLRFUEJNBSGTGV-SZYDZXAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.03518

PSA 28.23

MR 89.9867

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.02862

PM7_Total_Energy_ev -3434.19473

PM7_Electronic_Energy_ev -25034.26908

PM7_Dipole_Debye 4.85444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.552

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 326.48

PM7_COSMO_Volue_cubic_ang 375.84

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 12.552

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -8.3715

PM7_Electronigativity_ev 8.3715

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 8.382013186221744

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

SMILES C(#N)C1(CC[NH+](CC1)Cc2ccc(cc2)F)c3ccccc3

Canonical_SMILES N#C[C@@]1(CC[N@@H+](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/p+1/fC19H20FN2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-3.7114,6.4158,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL111139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.sdf

Formula	C₁₉H₂₀FN₂
MW	295.38
InChIKey	NLRFUEJNBSGTGV-SZYDZXAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.03518
PSA	28.23
MR	89.9867
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.02862
PM7_Total_Energy_ev	-3434.19473
PM7_Electronic_Energy_ev	-25034.26908
PM7_Dipole_Debye	4.85444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.552
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	326.48
PM7_COSMO_Volue_cubic_ang	375.84
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	12.552
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-8.3715
PM7_Electronigativity_ev	8.3715
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	8.382013186221744
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-phenyl-piperidin-1-ium-4-carbonitrile
SMILES	C(#N)C1(CC[NH+](CC1)Cc2ccc(cc2)F)c3ccccc3
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](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/p+1/fC19H20FN2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-3.7114,6.4158,0;-2.7354,-3.2663,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;-2.2875,-.7048,0;-.2922,-2.3757,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL111139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111139_p7.sdf