CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194797 (2537433)

Formula C₂₆H₂₂F₃N₃O₄

MW 497.48

InChIKey DZHOCRWSAZSRBN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.3588

PSA 89.55

MR 128.574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.51557

PM7_Total_Energy_ev -6627.75064

PM7_Electronic_Energy_ev -53521.81705

PM7_Dipole_Debye 6.65443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 473.09

PM7_COSMO_Volue_cubic_ang 544.68

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.7372392805471524

OPENEYE_Name ~{N}-[4-methyl-3-[(2~{R})-4-oxospiro[3~{H}-1,3-benzoxazine-2,3'-tetrahydropyran]-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

SMILES c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(CCCOC5)NC2=O

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)O[C@]1(NC2=O)CCCOC1)NC(=O)c1ccnc(c1)C(F)(F)F

InChI 1/C26H22F3N3O4/c1-15-3-5-18(31-23(33)17-7-9-30-22(12-17)26(27,28)29)13-20(15)16-4-6-19-21(11-16)36-25(32-24(19)34)8-2-10-35-14-25/h3-7,9,11-13H,2,8,10,14H2,1H3,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C26H22F3N3O4/c1-15-3-5-18(31-23(33)17-7-9-30-22(12-17)26(27,28)29)13-20(15)16-4-6-19-21(11-16)36-25(32-24(19)34)8-2-10-35-14-25/h3-7,9,11-13H,2,8,10,14H2,1H3,(H,31,33)(H,32,34)/t25-/m1/s1

AuxInfo 1/1/N:25,20,3,1,4,2,5,21,9,22,7,8,6,23,14,10,13,15,12,11,16,17,19,18,24,26,34,35,36,27,29,28,31,30,33,32/E:(27,28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;s20;s20;;s21s23;s14;s17;s9d17;s18s24;s15s19;d18;d19;s16s24;s22s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s28;s29;/rC:3.2463,-5.8901,0;4.1116,-6.3914,0;-.0015,-4.0129,0;-.0015,-3.0077,0;-.8675,.4975,0;1.7335,-3.0077,0;4.1145,-4.3914,0;.8675,.4975,0;-.8675,1.5027,0;3.2478,-4.8901,0;1.7335,-4.0129,0;4.9784,-5.8926,0;;.866,-4.5104,0;.866,-2.5,0;4.9798,-4.8926,0;.8675,1.5027,0;5.8437,-6.3939,0;0,-1,0;7.5801,-3.3964,0;6.7133,-3.8951,0;8.4454,-3.8976,0;7.5772,-5.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;6.7104,-5.8951,0;.866,-1.5,0;5.8422,-7.3939,0;-.866,-1.5,0;5.8466,-4.3939,0;8.4439,-4.8976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.813,-6.1395,0;4.1109,-6.8914,0;-.4341,-4.2635,0;-.4352,-2.759,0;-1.3001,.2469,0;2.1673,-2.759,0;4.1153,-3.8914,0;1.3001,.2469,0;-1.3012,1.7514,0;7.2593,-3.0129,0;7.902,-3.0138,0;6.2208,-3.9812,0;6.543,-3.425,0;8.6171,-3.428,0;8.9377,-3.9852,0;7.898,-5.7799,0;7.2552,-5.7789,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;7.1431,-6.1458,0;1.299,-1.25,0;

Duplicates CHEMBL5194797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.sdf

Formula	C₂₆H₂₂F₃N₃O₄
MW	497.48
InChIKey	DZHOCRWSAZSRBN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.3588
PSA	89.55
MR	128.574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.51557
PM7_Total_Energy_ev	-6627.75064
PM7_Electronic_Energy_ev	-53521.81705
PM7_Dipole_Debye	6.65443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	473.09
PM7_COSMO_Volue_cubic_ang	544.68
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.7372392805471524
OPENEYE_Name	~{N}-[4-methyl-3-[(2~{R})-4-oxospiro[3~{H}-1,3-benzoxazine-2,3'-tetrahydropyran]-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(CCCOC5)NC2=O
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)O[C@]1(NC2=O)CCCOC1)NC(=O)c1ccnc(c1)C(F)(F)F
InChI	1/C26H22F3N3O4/c1-15-3-5-18(31-23(33)17-7-9-30-22(12-17)26(27,28)29)13-20(15)16-4-6-19-21(11-16)36-25(32-24(19)34)8-2-10-35-14-25/h3-7,9,11-13H,2,8,10,14H2,1H3,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C26H22F3N3O4/c1-15-3-5-18(31-23(33)17-7-9-30-22(12-17)26(27,28)29)13-20(15)16-4-6-19-21(11-16)36-25(32-24(19)34)8-2-10-35-14-25/h3-7,9,11-13H,2,8,10,14H2,1H3,(H,31,33)(H,32,34)/t25-/m1/s1
AuxInfo	1/1/N:25,20,3,1,4,2,5,21,9,22,7,8,6,23,14,10,13,15,12,11,16,17,19,18,24,26,34,35,36,27,29,28,31,30,33,32/E:(27,28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;s20;s20;;s21s23;s14;s17;s9d17;s18s24;s15s19;d18;d19;s16s24;s22s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s28;s29;/rC:3.2463,-5.8901,0;4.1116,-6.3914,0;-.0015,-4.0129,0;-.0015,-3.0077,0;-.8675,.4975,0;1.7335,-3.0077,0;4.1145,-4.3914,0;.8675,.4975,0;-.8675,1.5027,0;3.2478,-4.8901,0;1.7335,-4.0129,0;4.9784,-5.8926,0;;.866,-4.5104,0;.866,-2.5,0;4.9798,-4.8926,0;.8675,1.5027,0;5.8437,-6.3939,0;0,-1,0;7.5801,-3.3964,0;6.7133,-3.8951,0;8.4454,-3.8976,0;7.5772,-5.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;6.7104,-5.8951,0;.866,-1.5,0;5.8422,-7.3939,0;-.866,-1.5,0;5.8466,-4.3939,0;8.4439,-4.8976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.813,-6.1395,0;4.1109,-6.8914,0;-.4341,-4.2635,0;-.4352,-2.759,0;-1.3001,.2469,0;2.1673,-2.759,0;4.1153,-3.8914,0;1.3001,.2469,0;-1.3012,1.7514,0;7.2593,-3.0129,0;7.902,-3.0138,0;6.2208,-3.9812,0;6.543,-3.425,0;8.6171,-3.428,0;8.9377,-3.9852,0;7.898,-5.7799,0;7.2552,-5.7789,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;7.1431,-6.1458,0;1.299,-1.25,0;
Duplicates	CHEMBL5194797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194797.sdf