CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198631_s0_p0 (2541560)

Formula C₂₅H₂₆F₃N₃O₄

MW 489.5

InChIKey SMIDEEYAYKZTEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.8839

PSA 84.32

MR 129.875

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.04587

PM7_Total_Energy_ev -6557.62636

PM7_Electronic_Energy_ev -56055.18251

PM7_Dipole_Debye 6.19237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 472.62

PM7_COSMO_Volue_cubic_ang 556.17

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.9795515256959315

OPENEYE_Name (4~{R})-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-1-methyl-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)CCN(CCO)CCO)c4ccc(cc4)C(F)(F)F

Canonical_SMILES OCCN(CCN1C(=O)N(C)C2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c2cccc1)CCO

InChI 1/C25H26F3N3O4/c1-29-22-18-4-2-3-5-19(18)23(34)20(22)21(16-6-8-17(9-7-16)25(26,27)28)31(24(29)35)11-10-30(12-14-32)13-15-33/h2-9,21,32-33H,10-15H2,1H3

InChI_3D 1S/C25H26F3N3O4/c1-29-22-18-4-2-3-5-19(18)23(34)20(22)21(16-6-8-17(9-7-16)25(26,27)28)31(24(29)35)11-10-30(12-14-32)13-15-33/h2-9,21,32-33H,10-15H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,20,19,21,22,23,24,11,12,9,10,15,17,13,14,16,25,33,34,35,26,28,27,31,32,29,30/E:(6,7)(8,9)(12,13)(14,15)(26,27,28)(32,33)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;s11s15;;;s19;;;s21;s22;s12;s13s16s18;s16s17s19;s20s21s22;d14;d16;s23;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s32;/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;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;6.9033,.3727,0;8.2007,1.5202,0;8.5458,-.1772,0;8.5181,2.4684,0;9.2083,-.9262,0;2.5122,5.1581,0;3.631,-1.1862,0;4.9434,-.0258,0;7.8833,.5719,0;2.4652,2.122,0;5.2851,-1.7356,0;8.8356,3.4167,0;9.8708,-1.6753,0;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;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;8.6748,1.3614,0;7.7266,1.6789,0;8.1712,-.5084,0;8.9203,.1541,0;8.044,2.6272,0;8.9923,2.3097,0;9.5828,-.595,0;8.8338,-1.2575,0;8.5043,3.7912,0;10.3608,-1.5757,0;

Duplicates CHEMBL5198631_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.sdf

Formula	C₂₅H₂₆F₃N₃O₄
MW	489.5
InChIKey	SMIDEEYAYKZTEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.8839
PSA	84.32
MR	129.875
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.04587
PM7_Total_Energy_ev	-6557.62636
PM7_Electronic_Energy_ev	-56055.18251
PM7_Dipole_Debye	6.19237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	472.62
PM7_COSMO_Volue_cubic_ang	556.17
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.9795515256959315
OPENEYE_Name	(4~{R})-3-[2-[bis(2-hydroxyethyl)amino]ethyl]-1-methyl-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)CCN(CCO)CCO)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	OCCN(CCN1C(=O)N(C)C2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c2cccc1)CCO
InChI	1/C25H26F3N3O4/c1-29-22-18-4-2-3-5-19(18)23(34)20(22)21(16-6-8-17(9-7-16)25(26,27)28)31(24(29)35)11-10-30(12-14-32)13-15-33/h2-9,21,32-33H,10-15H2,1H3
InChI_3D	1S/C25H26F3N3O4/c1-29-22-18-4-2-3-5-19(18)23(34)20(22)21(16-6-8-17(9-7-16)25(26,27)28)31(24(29)35)11-10-30(12-14-32)13-15-33/h2-9,21,32-33H,10-15H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,20,19,21,22,23,24,11,12,9,10,15,17,13,14,16,25,33,34,35,26,28,27,31,32,29,30/E:(6,7)(8,9)(12,13)(14,15)(26,27,28)(32,33)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;s11s15;;;s19;;;s21;s22;s12;s13s16s18;s16s17s19;s20s21s22;d14;d16;s23;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s32;/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;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;6.9033,.3727,0;8.2007,1.5202,0;8.5458,-.1772,0;8.5181,2.4684,0;9.2083,-.9262,0;2.5122,5.1581,0;3.631,-1.1862,0;4.9434,-.0258,0;7.8833,.5719,0;2.4652,2.122,0;5.2851,-1.7356,0;8.8356,3.4167,0;9.8708,-1.6753,0;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;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;8.6748,1.3614,0;7.7266,1.6789,0;8.1712,-.5084,0;8.9203,.1541,0;8.044,2.6272,0;8.9923,2.3097,0;9.5828,-.595,0;8.8338,-1.2575,0;8.5043,3.7912,0;10.3608,-1.5757,0;
Duplicates	CHEMBL5198631_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p0.sdf