CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199635_s0_p7 (2542617)

Formula C₂₅H₂₆F₃N₄O₂

MW 471.51

InChIKey FPHAFJBGNRLAPH-MNLWZNEHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.9834

PSA 60.47

MR 137.032

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.20634

PM7_Total_Energy_ev -6146.85186

PM7_Electronic_Energy_ev -54700.76249

PM7_Dipole_Debye 19.91305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 427.8

PM7_COSMO_Volue_cubic_ang 540.69

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -7.414

PM7_Electronigativity_ev 7.414

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 7.517422866520787

OPENEYE_Name (4~{S})-1-methyl-3-(2-piperazin-4-ium-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidine-2,5-dione

SMILES c1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CCN4CC[NH2+]CC4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C1N(CCN2CC[NH2+]CC2)[C@@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O

InChI 1/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/fC25H26F3N4O2/h29H/q+1

InChI_3D 1S/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,17,18,19,20,24,23,11,12,9,10,15,21,13,14,16,25,32,33,34,26,27,29,28,30,31/E:(6,7)(8,9)(10,11)(12,13)(26,27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;;;s17;s18;s11s15;;;s23;s12;s17s18;s13s16s22;s16s21s23;s19s20s24;d14;d16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;2.6351,2.5025,0;4.2472,3.1439,0;2.2635,3.4365,0;3.8756,4.0779,0;1.9631,-.4291,0;1.6566,.5296,0;3.625,2.361,0;2.8819,4.229,0;2.9631,-.4326,0;2.4666,1.122,0;3.2835,.528,0;4.6229,-.9863,0;9.183,1.7213,0;9.5286,.0212,0;8.1981,1.521,0;8.5437,-.179,0;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;6.9033,.3727,0;2.5122,5.1581,0;9.8532,.9724,0;3.631,-1.1862,0;4.9434,-.0258,0;7.8833,.5719,0;2.4652,2.122,0;5.2851,-1.7356,0;1.5831,4.7885,0;3.4414,5.5278,0;2.1426,6.0873,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;2.3257,2.1097,0;4.7418,3.0709,0;1.7685,3.5073,0;4.1867,4.4693,0;8.999,2.1861,0;9.6084,1.9841,0;10.0229,-.0546,0;9.5407,-.4786,0;7.7034,1.5941,0;8.1846,2.0208,0;8.7264,-.6444,0;8.1169,-.4394,0;4.6979,.9966,0;3.7873,-2.2933,0;2.8391,-1.9755,0;3.1544,-2.6085,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;10.1637,1.3642,0;10.2921,.7329,0;

Duplicates CHEMBL5199635_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.sdf

Formula	C₂₅H₂₆F₃N₄O₂
MW	471.51
InChIKey	FPHAFJBGNRLAPH-MNLWZNEHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.9834
PSA	60.47
MR	137.032
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.20634
PM7_Total_Energy_ev	-6146.85186
PM7_Electronic_Energy_ev	-54700.76249
PM7_Dipole_Debye	19.91305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	427.8
PM7_COSMO_Volue_cubic_ang	540.69
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-7.414
PM7_Electronigativity_ev	7.414
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	7.517422866520787
OPENEYE_Name	(4~{S})-1-methyl-3-(2-piperazin-4-ium-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidine-2,5-dione
SMILES	c1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CCN4CC[NH2+]CC4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C1N(CCN2CC[NH2+]CC2)[C@@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O
InChI	1/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/fC25H26F3N4O2/h29H/q+1
InChI_3D	1S/C25H25F3N4O2/c1-30-22-18-4-2-3-5-19(18)23(33)20(22)21(16-6-8-17(9-7-16)25(26,27)28)32(24(30)34)15-14-31-12-10-29-11-13-31/h2-9,21,29H,10-15H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,17,18,19,20,24,23,11,12,9,10,15,21,13,14,16,25,32,33,34,26,27,29,28,30,31/E:(6,7)(8,9)(10,11)(12,13)(26,27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;;;s17;s18;s11s15;;;s23;s12;s17s18;s13s16s22;s16s21s23;s19s20s24;d14;d16;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;2.6351,2.5025,0;4.2472,3.1439,0;2.2635,3.4365,0;3.8756,4.0779,0;1.9631,-.4291,0;1.6566,.5296,0;3.625,2.361,0;2.8819,4.229,0;2.9631,-.4326,0;2.4666,1.122,0;3.2835,.528,0;4.6229,-.9863,0;9.183,1.7213,0;9.5286,.0212,0;8.1981,1.521,0;8.5437,-.179,0;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;6.9033,.3727,0;2.5122,5.1581,0;9.8532,.9724,0;3.631,-1.1862,0;4.9434,-.0258,0;7.8833,.5719,0;2.4652,2.122,0;5.2851,-1.7356,0;1.5831,4.7885,0;3.4414,5.5278,0;2.1426,6.0873,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;2.3257,2.1097,0;4.7418,3.0709,0;1.7685,3.5073,0;4.1867,4.4693,0;8.999,2.1861,0;9.6084,1.9841,0;10.0229,-.0546,0;9.5407,-.4786,0;7.7034,1.5941,0;8.1846,2.0208,0;8.7264,-.6444,0;8.1169,-.4394,0;4.6979,.9966,0;3.7873,-2.2933,0;2.8391,-1.9755,0;3.1544,-2.6085,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;10.1637,1.3642,0;10.2921,.7329,0;
Duplicates	CHEMBL5199635_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p7.sdf