CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI269574_p7 (108708)

Formula C₂₁H₂₅FNO₄

MW 374.43

InChIKey MLDWSQWMXACHHN-NZAMKJDCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 2.1142

PSA 49.2

MR 103.436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.927

PM7_Total_Energy_ev -4741.83223

PM7_Electronic_Energy_ev -35986.9583

PM7_Dipole_Debye 8.62982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -4.14

PM7_COSMO_Area_square_ang 412.28

PM7_COSMO_Volue_cubic_ang 464.12

PM7_Electron_Affinity_ev 4.14

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -7.464

PM7_Electronigativity_ev 7.464

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 8.380158844765344

OPENEYE_Name (~{R})-[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-[(4-fluorophenyl)methyl]-(2-methoxy-2-oxo-ethyl)ammonium

SMILES c1cc(c(cc1C=CC[NH+](Cc2ccc(cc2)F)CC(=O)OC)OC)OC

Canonical_SMILES COC(=O)C[N@@H+](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/p+1/fC21H25FNO4/h23H/q+1

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/p+1/b5-4+

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;3.8289,-3.1034,0;2.3276,-2.2338,0;-.8675,.4975,0;3.325,-3.9732,0;1.8238,-3.1036,0;.8675,1.5027,0;.8675,.4975,0;3.3276,-2.2381,0;-.8675,1.5027,0;0,2.0104,0;2.3199,-3.9777,0;1.7328,-.0038,0;2.5995,.495,0;6.0607,-1.51,0;-2.3886,3.3732,0;.866,3.5104,0;7.7928,-1.5125,0;3.8289,-1.3728,0;3.4648,-.0063,0;5.1954,-1.0088,0;4.3301,-.5075,0;6.0593,-2.51,0;-2.3856,2.3732,0;0,3.0104,0;6.9275,-1.0113,0;1.8187,-4.843,0;0,-.5,0;4.3289,-3.1034,0;2.0789,-1.8,0;-1.3001,.2469,0;3.5757,-4.4059,0;1.3238,-3.1014,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-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;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;3.3962,-1.1222,0;4.2615,-1.6235,0;3.7155,.4264,0;3.2142,-.4389,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;

Duplicates ChEBI269574_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.sdf

Formula	C₂₁H₂₅FNO₄
MW	374.43
InChIKey	MLDWSQWMXACHHN-NZAMKJDCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	2.1142
PSA	49.2
MR	103.436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.927
PM7_Total_Energy_ev	-4741.83223
PM7_Electronic_Energy_ev	-35986.9583
PM7_Dipole_Debye	8.62982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-4.14
PM7_COSMO_Area_square_ang	412.28
PM7_COSMO_Volue_cubic_ang	464.12
PM7_Electron_Affinity_ev	4.14
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-7.464
PM7_Electronigativity_ev	7.464
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	8.380158844765344
OPENEYE_Name	(~{R})-[(~{E})-3-(3,4-dimethoxyphenyl)allyl]-[(4-fluorophenyl)methyl]-(2-methoxy-2-oxo-ethyl)ammonium
SMILES	c1cc(c(cc1C=CC[NH+](Cc2ccc(cc2)F)CC(=O)OC)OC)OC
Canonical_SMILES	COC(=O)C[N@@H+](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/p+1/fC21H25FNO4/h23H/q+1
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/p+1/b5-4+
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;3.8289,-3.1034,0;2.3276,-2.2338,0;-.8675,.4975,0;3.325,-3.9732,0;1.8238,-3.1036,0;.8675,1.5027,0;.8675,.4975,0;3.3276,-2.2381,0;-.8675,1.5027,0;0,2.0104,0;2.3199,-3.9777,0;1.7328,-.0038,0;2.5995,.495,0;6.0607,-1.51,0;-2.3886,3.3732,0;.866,3.5104,0;7.7928,-1.5125,0;3.8289,-1.3728,0;3.4648,-.0063,0;5.1954,-1.0088,0;4.3301,-.5075,0;6.0593,-2.51,0;-2.3856,2.3732,0;0,3.0104,0;6.9275,-1.0113,0;1.8187,-4.843,0;0,-.5,0;4.3289,-3.1034,0;2.0789,-1.8,0;-1.3001,.2469,0;3.5757,-4.4059,0;1.3238,-3.1014,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-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;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;3.3962,-1.1222,0;4.2615,-1.6235,0;3.7155,.4264,0;3.2142,-.4389,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;
Duplicates	ChEBI269574_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000269500-0000269749/ChEBI269574_p7.sdf