CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186258_p7 (2528095)

Formula C₂₆H₂₄F₃N₄O₃

MW 497.5

InChIKey MIWNZBMTVWCQLJ-CJOQXJGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.4748

PSA 96.93

MR 135.169

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.46651

PM7_Total_Energy_ev -6539.11979

PM7_Electronic_Energy_ev -53959.14176

PM7_Dipole_Debye 35.0981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 475.62

PM7_COSMO_Volue_cubic_ang 554.81

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 6.828

PM7_Global_Hardness_ev 3.414

PM7_Global_Softness_ev 0.29291154071470415

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.8535

PM7_Electrophilicity_ev 8.122116139425893

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

SMILES c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(CC[NH2+]CC5)NC2=O

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)OC1(NC2=O)CC[NH2+]CC1)NC(=O)c1ccnc(c1)C(F)(F)F

InChI 1/C26H23F3N4O3/c1-15-2-4-18(32-23(34)17-6-9-31-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(33-24(19)35)7-10-30-11-8-25/h2-6,9,12-14,30H,7-8,10-11H2,1H3,(H,32,34)(H,33,35)/p+1/fC26H24F3N4O3/h30,32-33H/q+1

InChI_3D 1S/C26H23F3N4O3/c1-15-2-4-18(32-23(34)17-6-9-31-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(33-24(19)35)7-10-30-11-8-25/h2-6,9,12-14,30H,7-8,10-11H2,1H3,(H,32,34)(H,33,35)/p+1

AuxInfo 1/1/N:25,3,1,4,2,5,20,21,9,22,23,7,8,6,14,10,13,15,12,11,16,17,19,18,24,26,34,35,36,29,27,30,28,32,31,33/E:(7,8)(10,11)(27,28,29)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;;s20;s21;s20s21;s14;s17;s9d17;s18s24;s22s23;s15s19;d18;d19;s16s24;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;s30;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;7.5772,-5.3964,0;6.7133,-3.8951,0;8.4439,-4.8976,0;7.5801,-3.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;6.7104,-5.8951,0;8.4454,-3.8976,0;.866,-1.5,0;5.8422,-7.3939,0;-.866,-1.5,0;5.8466,-4.3939,0;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;7.898,-5.7799,0;7.2552,-5.7789,0;6.2208,-3.9812,0;6.543,-3.425,0;8.9365,-4.8115,0;8.6143,-5.3677,0;7.2593,-3.0129,0;7.902,-3.0138,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;7.1431,-6.1458,0;8.6171,-3.428,0;1.299,-1.25,0;8.9377,-3.9852,0;

Duplicates CHEMBL5186258_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.sdf

Formula	C₂₆H₂₄F₃N₄O₃
MW	497.5
InChIKey	MIWNZBMTVWCQLJ-CJOQXJGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.4748
PSA	96.93
MR	135.169
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.46651
PM7_Total_Energy_ev	-6539.11979
PM7_Electronic_Energy_ev	-53959.14176
PM7_Dipole_Debye	35.0981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	475.62
PM7_COSMO_Volue_cubic_ang	554.81
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	6.828
PM7_Global_Hardness_ev	3.414
PM7_Global_Softness_ev	0.29291154071470415
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.8535
PM7_Electrophilicity_ev	8.122116139425893
OPENEYE_Name	~{N}-[4-methyl-3-(4-oxospiro[3~{H}-1,3-benzoxazine-2,4'-piperidin-1-ium]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(CC[NH2+]CC5)NC2=O
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)OC1(NC2=O)CC[NH2+]CC1)NC(=O)c1ccnc(c1)C(F)(F)F
InChI	1/C26H23F3N4O3/c1-15-2-4-18(32-23(34)17-6-9-31-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(33-24(19)35)7-10-30-11-8-25/h2-6,9,12-14,30H,7-8,10-11H2,1H3,(H,32,34)(H,33,35)/p+1/fC26H24F3N4O3/h30,32-33H/q+1
InChI_3D	1S/C26H23F3N4O3/c1-15-2-4-18(32-23(34)17-6-9-31-22(13-17)26(27,28)29)14-20(15)16-3-5-19-21(12-16)36-25(33-24(19)35)7-10-30-11-8-25/h2-6,9,12-14,30H,7-8,10-11H2,1H3,(H,32,34)(H,33,35)/p+1
AuxInfo	1/1/N:25,3,1,4,2,5,20,21,9,22,23,7,8,6,14,10,13,15,12,11,16,17,19,18,24,26,34,35,36,29,27,30,28,32,31,33/E:(7,8)(10,11)(27,28,29)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;;s20;s21;s20s21;s14;s17;s9d17;s18s24;s22s23;s15s19;d18;d19;s16s24;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;s30;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;7.5772,-5.3964,0;6.7133,-3.8951,0;8.4439,-4.8976,0;7.5801,-3.3964,0;6.7119,-4.8951,0;.866,-5.5104,0;1.735,2.0001,0;0,2.0104,0;6.7104,-5.8951,0;8.4454,-3.8976,0;.866,-1.5,0;5.8422,-7.3939,0;-.866,-1.5,0;5.8466,-4.3939,0;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;7.898,-5.7799,0;7.2552,-5.7789,0;6.2208,-3.9812,0;6.543,-3.425,0;8.9365,-4.8115,0;8.6143,-5.3677,0;7.2593,-3.0129,0;7.902,-3.0138,0;.366,-5.5104,0;1.366,-5.5104,0;.866,-6.0104,0;7.1431,-6.1458,0;8.6171,-3.428,0;1.299,-1.25,0;8.9377,-3.9852,0;
Duplicates	CHEMBL5186258_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186258_p7.sdf