CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100380 (402)

Formula C₂₁H₂₃FN₂O₂

MW 354.42

InChIKey CGYAPKNMCALELZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

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 3.64

logP 4.0088

PSA 41.57

MR 104.128

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.50058

PM7_Total_Energy_ev -4317.50108

PM7_Electronic_Energy_ev -32292.19593

PM7_Dipole_Debye 3.19474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 391.21

PM7_COSMO_Volue_cubic_ang 433.79

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.587855910378573

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

SMILES c1ccc(cc1)C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C

Canonical_SMILES O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccccc1

InChI 1/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/b10-7+/t16-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,13,6,7,14,16,17,18,19,8,21,9,10,12,11,15,26,23,22,24,25/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;w13;s14;;;s16;s17;;s10s20;s11s16s17;s15s21;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:1.1198,-9.5706,0;.6147,-8.7075,0;2.1198,-9.5706,0;1.1147,-7.8355,0;2.6198,-8.6985,0;.8764,-3.5026,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;-.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;-.872,-1.5001,0;.8711,-10.0044,0;.1147,-8.7097,0;2.3705,-10.0032,0;.8622,-7.404,0;3.1198,-8.6985,0;.8786,-4.0026,0;-.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 CHEMBL100380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.sdf

Formula	C₂₁H₂₃FN₂O₂
MW	354.42
InChIKey	CGYAPKNMCALELZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
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	3.64
logP	4.0088
PSA	41.57
MR	104.128
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.50058
PM7_Total_Energy_ev	-4317.50108
PM7_Electronic_Energy_ev	-32292.19593
PM7_Dipole_Debye	3.19474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	391.21
PM7_COSMO_Volue_cubic_ang	433.79
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.587855910378573
OPENEYE_Name	(~{E})-~{N}-[(1~{S})-1-(4-fluoro-3-morpholino-phenyl)ethyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C
Canonical_SMILES	O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccccc1
InChI	1/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/b10-7+/t16-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,13,6,7,14,16,17,18,19,8,21,9,10,12,11,15,26,23,22,24,25/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;w13;s14;;;s16;s17;;s10s20;s11s16s17;s15s21;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:1.1198,-9.5706,0;.6147,-8.7075,0;2.1198,-9.5706,0;1.1147,-7.8355,0;2.6198,-8.6985,0;.8764,-3.5026,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;-.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;-.872,-1.5001,0;.8711,-10.0044,0;.1147,-8.7097,0;2.3705,-10.0032,0;.8622,-7.404,0;3.1198,-8.6985,0;.8786,-4.0026,0;-.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	CHEMBL100380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.sdf