CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199904_p7 (2542897)

Formula C₂₀H₂₅F₂N₄O₂

MW 391.44

InChIKey DGRFHIHEGACPLB-UEEOQGBDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.1626

PSA 58.95

MR 110.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.57907

PM7_Total_Energy_ev -5053.48333

PM7_Electronic_Energy_ev -39430.77156

PM7_Dipole_Debye 26.61757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev -5.121

PM7_COSMO_Area_square_ang 403.6

PM7_COSMO_Volue_cubic_ang 458.3

PM7_Electron_Affinity_ev 5.121

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 5.724

PM7_Global_Hardness_ev 2.862

PM7_Global_Softness_ev 0.3494060097833683

PM7_Chemical_Potential_ev -7.983

PM7_Electronigativity_ev 7.983

PM7_Back_Donation_Energy_ev -0.7155

PM7_Electrophilicity_ev 11.13352358490566

OPENEYE_Name (2~{R})-~{N}-[(1~{R})-1-(4-fluoro-3-methoxy-phenyl)ethyl]-4-(3-fluoropyridin-1-ium-4-yl)-2-methyl-piperazine-1-carboxamide

SMILES c1cc(c(cc1C(C)NC(=O)N2CCN(CC2C)c3cc[nH+]cc3F)OC)F

Canonical_SMILES COc1cc(ccc1F)[C@H](NC(=O)N1CCN(C[C@H]1C)c1cc[nH+]cc1F)C

InChI 1/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/fC20H25F2N4O2/h23-24H/q+1

InChI_3D 1S/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/t13-,14-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,5,13,14,4,6,15,16,20,7,10,11,8,9,12,27,28,21,24,22,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4;s2d9;s6d8;;;s13;;s15;s16;;;s7s18;s5d6;s8s13s15;s12s14s16;s12s20;d12;s9s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:-.0015,-8.5077,0;-.0015,-9.5129,0;-.8675,.4975,0;1.7335,-8.5077,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-8.0102,0;;1.7335,-9.5129,0;.866,-10.0206,0;.8675,.4975,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;1.866,-6.2602,0;2.604,-11.0103,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;2.601,-10.0103,0;.866,-11.0206,0;1.7328,-.0038,0;-.4341,-8.2571,0;-.4352,-9.7616,0;-1.3001,.2469,0;2.1662,-8.2571,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;1.866,-6.7602,0;1.866,-5.7602,0;2.366,-6.2602,0;2.104,-11.0118,0;3.104,-11.0089,0;2.6054,-11.5103,0;.366,-6.2602,0;1.299,-5.0102,0;0,2.5104,0;

Duplicates CHEMBL5199904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.sdf

Formula	C₂₀H₂₅F₂N₄O₂
MW	391.44
InChIKey	DGRFHIHEGACPLB-UEEOQGBDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.1626
PSA	58.95
MR	110.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.57907
PM7_Total_Energy_ev	-5053.48333
PM7_Electronic_Energy_ev	-39430.77156
PM7_Dipole_Debye	26.61757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	-5.121
PM7_COSMO_Area_square_ang	403.6
PM7_COSMO_Volue_cubic_ang	458.3
PM7_Electron_Affinity_ev	5.121
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	5.724
PM7_Global_Hardness_ev	2.862
PM7_Global_Softness_ev	0.3494060097833683
PM7_Chemical_Potential_ev	-7.983
PM7_Electronigativity_ev	7.983
PM7_Back_Donation_Energy_ev	-0.7155
PM7_Electrophilicity_ev	11.13352358490566
OPENEYE_Name	(2~{R})-~{N}-[(1~{R})-1-(4-fluoro-3-methoxy-phenyl)ethyl]-4-(3-fluoropyridin-1-ium-4-yl)-2-methyl-piperazine-1-carboxamide
SMILES	c1cc(c(cc1C(C)NC(=O)N2CCN(CC2C)c3cc[nH+]cc3F)OC)F
Canonical_SMILES	COc1cc(ccc1F)[C@H](NC(=O)N1CCN(C[C@H]1C)c1cc[nH+]cc1F)C
InChI	1/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/fC20H25F2N4O2/h23-24H/q+1
InChI_3D	1S/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/p+1/t13-,14-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,5,13,14,4,6,15,16,20,7,10,11,8,9,12,27,28,21,24,22,23,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4;s2d9;s6d8;;;s13;;s15;s16;;;s7s18;s5d6;s8s13s15;s12s14s16;s12s20;d12;s9s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:-.0015,-8.5077,0;-.0015,-9.5129,0;-.8675,.4975,0;1.7335,-8.5077,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-8.0102,0;;1.7335,-9.5129,0;.866,-10.0206,0;.8675,.4975,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;1.866,-6.2602,0;2.604,-11.0103,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;2.601,-10.0103,0;.866,-11.0206,0;1.7328,-.0038,0;-.4341,-8.2571,0;-.4352,-9.7616,0;-1.3001,.2469,0;2.1662,-8.2571,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;1.866,-6.7602,0;1.866,-5.7602,0;2.366,-6.2602,0;2.104,-11.0118,0;3.104,-11.0089,0;2.6054,-11.5103,0;.366,-6.2602,0;1.299,-5.0102,0;0,2.5104,0;
Duplicates	CHEMBL5199904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p7.sdf