CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199635_s0_p0 (2542616)

Formula C₂₅H₂₅F₃N₄O₂

MW 470.5

InChIKey FPHAFJBGNRLAPH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.7692

PSA 55.89

MR 136.069

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.82967

PM7_Total_Energy_ev -6139.62095

PM7_Electronic_Energy_ev -53364.96936

PM7_Dipole_Debye 6.19991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 438.4

PM7_COSMO_Volue_cubic_ang 529.51

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 3.8174457560427206

OPENEYE_Name (4~{S})-1-methyl-3-(2-piperazin-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)CCN4CCNCC4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C1N(CCN2CCNCC2)[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

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/t21-/m0/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;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;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;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;10.3431,1.072,0;

Duplicates CHEMBL5199635_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.sdf

Formula	C₂₅H₂₅F₃N₄O₂
MW	470.5
InChIKey	FPHAFJBGNRLAPH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.7692
PSA	55.89
MR	136.069
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.82967
PM7_Total_Energy_ev	-6139.62095
PM7_Electronic_Energy_ev	-53364.96936
PM7_Dipole_Debye	6.19991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	438.4
PM7_COSMO_Volue_cubic_ang	529.51
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	3.8174457560427206
OPENEYE_Name	(4~{S})-1-methyl-3-(2-piperazin-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)CCN4CCNCC4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C1N(CCN2CCNCC2)[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
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/t21-/m0/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;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;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;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;10.3431,1.072,0;
Duplicates	CHEMBL5199635_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199635_s0_p0.sdf