CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI269574_p0 (108707)

Formula C₂₁H₂₄FNO₄

MW 373.42

InChIKey MLDWSQWMXACHHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.5313

PSA 48

MR 102.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.90015

PM7_Total_Energy_ev -4734.50569

PM7_Electronic_Energy_ev -35499.66369

PM7_Dipole_Debye 4.0546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 410.67

PM7_COSMO_Volue_cubic_ang 461.43

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.2306304133858266

OPENEYE_Name methyl 2-[[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-[(4-fluorophenyl)methyl]amino]acetate

SMILES c1cc(c(cc1C=CCN(Cc2ccc(cc2)F)CC(=O)OC)OC)OC

Canonical_SMILES COC(=O)CN(Cc1ccc(cc1)F)C/C=C/c1ccc(c(c1)OC)OC

InChI 1/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3

InChI_3D 1S/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3/b5-4+

AuxInfo 1/0/N:16,17,18,14,13,2,3,1,5,6,4,20,7,19,21,8,9,12,10,11,15,27,22,23,24,25,26/E:(6,7)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;w13;;;;;s9;s14;s15;s19s20s21;d15;s10s16;s11s17;s15s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;6.0593,-1.5126,0;5.194,-.0087,0;-.8675,.4975,0;6.9306,-1.0112,0;6.0653,.4926,0;.8675,1.5027,0;.8675,.4975,0;5.1954,-1.0088,0;-.8675,1.5027,0;0,2.0104,0;6.938,-.0061,0;1.7328,-.0038,0;1.7313,-1.0038,0;3.459,-4.0063,0;-2.3886,3.3732,0;.866,3.5104,0;4.3229,-5.5075,0;4.3287,-1.5075,0;2.5966,-1.505,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5923,-4.505,0;-2.3856,2.3732,0;0,3.0104,0;4.3243,-4.5075,0;7.8047,.4926,0;0,-.5,0;6.0579,-2.0126,0;4.761,.2413,0;-1.3001,.2469,0;7.3625,-1.2631,0;6.0645,.9926,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8229,-5.5082,0;3.8229,-5.5068,0;4.3222,-6.0075,0;4.0793,-1.0741,0;4.5781,-1.9409,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.9605,-3.007,0;2.9605,-3.0055,0;

Duplicates ChEBI269574_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.sdf

Formula	C₂₁H₂₄FNO₄
MW	373.42
InChIKey	MLDWSQWMXACHHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.5313
PSA	48
MR	102.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.90015
PM7_Total_Energy_ev	-4734.50569
PM7_Electronic_Energy_ev	-35499.66369
PM7_Dipole_Debye	4.0546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	410.67
PM7_COSMO_Volue_cubic_ang	461.43
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.2306304133858266
OPENEYE_Name	methyl 2-[[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-[(4-fluorophenyl)methyl]amino]acetate
SMILES	c1cc(c(cc1C=CCN(Cc2ccc(cc2)F)CC(=O)OC)OC)OC
Canonical_SMILES	COC(=O)CN(Cc1ccc(cc1)F)C/C=C/c1ccc(c(c1)OC)OC
InChI	1/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3
InChI_3D	1S/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3/b5-4+
AuxInfo	1/0/N:16,17,18,14,13,2,3,1,5,6,4,20,7,19,21,8,9,12,10,11,15,27,22,23,24,25,26/E:(6,7)(9,10)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;w13;;;;;s9;s14;s15;s19s20s21;d15;s10s16;s11s17;s15s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;6.0593,-1.5126,0;5.194,-.0087,0;-.8675,.4975,0;6.9306,-1.0112,0;6.0653,.4926,0;.8675,1.5027,0;.8675,.4975,0;5.1954,-1.0088,0;-.8675,1.5027,0;0,2.0104,0;6.938,-.0061,0;1.7328,-.0038,0;1.7313,-1.0038,0;3.459,-4.0063,0;-2.3886,3.3732,0;.866,3.5104,0;4.3229,-5.5075,0;4.3287,-1.5075,0;2.5966,-1.505,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5923,-4.505,0;-2.3856,2.3732,0;0,3.0104,0;4.3243,-4.5075,0;7.8047,.4926,0;0,-.5,0;6.0579,-2.0126,0;4.761,.2413,0;-1.3001,.2469,0;7.3625,-1.2631,0;6.0645,.9926,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8229,-5.5082,0;3.8229,-5.5068,0;4.3222,-6.0075,0;4.0793,-1.0741,0;4.5781,-1.9409,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.9605,-3.007,0;2.9605,-3.0055,0;
Duplicates	ChEBI269574_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p0.sdf