CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198631_s0_p7 (2541561)

Formula C₂₅H₂₇F₃N₃O₄

MW 490.51

InChIKey SMIDEEYAYKZTEU-QRSNDYLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.4668

PSA 85.52

MR 131.133

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.28069

PM7_Total_Energy_ev -6564.6237

PM7_Electronic_Energy_ev -56554.32355

PM7_Dipole_Debye 17.54019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.521

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 472.99

PM7_COSMO_Volue_cubic_ang 559.64

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 11.521

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -7.81

PM7_Electronigativity_ev 7.81

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 8.218283481541363

OPENEYE_Name bis(2-hydroxyethyl)-[2-[(4~{R})-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidin-3-yl]ethyl]ammonium

SMILES c1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CC[NH+](CCO)CCO)c4ccc(cc4)C(F)(F)F

Canonical_SMILES OCC[NH+](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/p+1/fC25H27F3N3O4/h30H/q+1

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/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;8.0825,-.4081,0;7.684,1.5518,0;8.2817,-1.388,0;7.4848,2.5318,0;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;8.4809,-2.368,0;7.2856,3.5117,0;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;7.0029,-.1173,0;6.8037,.8626,0;8.5725,-.3085,0;7.5925,-.5077,0;7.1941,1.4522,0;8.174,1.6514,0;7.7917,-1.4876,0;8.7717,-1.2884,0;7.9748,2.6314,0;6.9948,2.4322,0;8.1064,-2.6992,0;7.6601,3.843,0;8.3732,.6715,0;

Duplicates CHEMBL5198631_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.sdf

Formula	C₂₅H₂₇F₃N₃O₄
MW	490.51
InChIKey	SMIDEEYAYKZTEU-QRSNDYLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.4668
PSA	85.52
MR	131.133
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.28069
PM7_Total_Energy_ev	-6564.6237
PM7_Electronic_Energy_ev	-56554.32355
PM7_Dipole_Debye	17.54019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.521
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	472.99
PM7_COSMO_Volue_cubic_ang	559.64
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	11.521
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-7.81
PM7_Electronigativity_ev	7.81
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	8.218283481541363
OPENEYE_Name	bis(2-hydroxyethyl)-[2-[(4~{R})-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4~{H}-indeno[1,2-d]pyrimidin-3-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)C3=C(C2=O)C(N(C(=O)N3C)CC[NH+](CCO)CCO)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	OCC[NH+](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/p+1/fC25H27F3N3O4/h30H/q+1
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/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;8.0825,-.4081,0;7.684,1.5518,0;8.2817,-1.388,0;7.4848,2.5318,0;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;8.4809,-2.368,0;7.2856,3.5117,0;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;7.0029,-.1173,0;6.8037,.8626,0;8.5725,-.3085,0;7.5925,-.5077,0;7.1941,1.4522,0;8.174,1.6514,0;7.7917,-1.4876,0;8.7717,-1.2884,0;7.9748,2.6314,0;6.9948,2.4322,0;8.1064,-2.6992,0;7.6601,3.843,0;8.3732,.6715,0;
Duplicates	CHEMBL5198631_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198631_s0_p7.sdf