CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100379 (401)

Formula C₂₁H₂₂F₂N₂O₂

MW 372.42

InChIKey GJTBBHPPJLHWKQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.1479

PSA 41.57

MR 104.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.20445

PM7_Total_Energy_ev -4769.7055

PM7_Electronic_Energy_ev -34429.34559

PM7_Dipole_Debye 2.55125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 398.24

PM7_COSMO_Volue_cubic_ang 442.22

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 2.8048505924950624

OPENEYE_Name (~{E})-~{N}-[(1~{S})-1-(4-fluoro-3-morpholino-phenyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C)F

Canonical_SMILES O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccc(cc1)F

InChI 1/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1

AuxInfo 1/1/N:20,1,2,13,3,4,5,6,14,16,17,18,19,7,21,8,9,11,12,10,15,26,27,23,22,24,25/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;w13;s14;;;s16;s17;;s9s20;s10s16s17;s15s21;d15;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:2.6249,-8.6897,0;1.1198,-7.8266,0;.8764,-3.5026,0;2.1249,-9.5617,0;.6198,-8.6986,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;1.1198,-9.5706,0;-.0045,-1.9975,0;2.6173,-6.9591,0;2.1147,-6.0945,0;2.6122,-5.227,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4746,-3.9924,0;2.6071,-3.495,0;.8675,-.4975,0;2.1096,-4.3625,0;3.6122,-5.2241,0;.8675,1.5129,0;.6223,-10.4381,0;-.872,-1.5001,0;3.1249,-8.6875,0;.8692,-7.394,0;.8786,-4.0026,0;2.3774,-9.9932,0;.1198,-8.6986,0;-.4271,-3.2552,0;2.1721,-1.7469,0;3.1173,-6.9576,0;1.6147,-6.096,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.2258,-4.4262,0;3.7233,-3.5587,0;3.9083,-4.2412,0;2.8558,-3.0613,0;1.6096,-4.364,0;

Duplicates CHEMBL100379

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.sdf

Formula	C₂₁H₂₂F₂N₂O₂
MW	372.42
InChIKey	GJTBBHPPJLHWKQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.1479
PSA	41.57
MR	104.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.20445
PM7_Total_Energy_ev	-4769.7055
PM7_Electronic_Energy_ev	-34429.34559
PM7_Dipole_Debye	2.55125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	398.24
PM7_COSMO_Volue_cubic_ang	442.22
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	2.8048505924950624
OPENEYE_Name	(~{E})-~{N}-[(1~{S})-1-(4-fluoro-3-morpholino-phenyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C)F
Canonical_SMILES	O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccc(cc1)F
InChI	1/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
AuxInfo	1/1/N:20,1,2,13,3,4,5,6,14,16,17,18,19,7,21,8,9,11,12,10,15,26,27,23,22,24,25/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;w13;s14;;;s16;s17;;s9s20;s10s16s17;s15s21;d15;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:2.6249,-8.6897,0;1.1198,-7.8266,0;.8764,-3.5026,0;2.1249,-9.5617,0;.6198,-8.6986,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;1.1198,-9.5706,0;-.0045,-1.9975,0;2.6173,-6.9591,0;2.1147,-6.0945,0;2.6122,-5.227,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4746,-3.9924,0;2.6071,-3.495,0;.8675,-.4975,0;2.1096,-4.3625,0;3.6122,-5.2241,0;.8675,1.5129,0;.6223,-10.4381,0;-.872,-1.5001,0;3.1249,-8.6875,0;.8692,-7.394,0;.8786,-4.0026,0;2.3774,-9.9932,0;.1198,-8.6986,0;-.4271,-3.2552,0;2.1721,-1.7469,0;3.1173,-6.9576,0;1.6147,-6.096,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.2258,-4.4262,0;3.7233,-3.5587,0;3.9083,-4.2412,0;2.8558,-3.0613,0;1.6096,-4.364,0;
Duplicates	CHEMBL100379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.sdf