CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196292_t0 (2539058)

Formula C₂₅H₂₂F₃N₃O₃

MW 469.47

InChIKey FDUIIKFVYLTYJA-GEGNUNMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 6.6081

PSA 75.86

MR 122.493

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.99395

PM7_Total_Energy_ev -6208.31055

PM7_Electronic_Energy_ev -49787.28007

PM7_Dipole_Debye 7.82326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 454.12

PM7_COSMO_Volue_cubic_ang 528.52

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.066086804164998

OPENEYE_Name 2-hydroxy-~{N}-[2-isopropyl-5-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide

SMILES c1cc(ccc1C(F)(F)F)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4nc3O)C(C)C

Canonical_SMILES Cc1cc(NC(=O)c2c(O)nn3c2cccc3)c(cc1Oc1ccc(cc1)C(F)(F)F)C(C)C

InChI 1/C25H22F3N3O3/c1-14(2)18-13-21(34-17-9-7-16(8-10-17)25(26,27)28)15(3)12-19(18)29-23(32)22-20-6-4-5-11-31(20)30-24(22)33/h4-14H,1-3H3,(H,29,32)(H,30,33)/f/h29,33H

InChI_3D 1S/C25H22F3N3O3/c1-14(2)18-13-21(34-17-9-7-16(8-10-17)25(26,27)28)15(3)12-19(18)29-23(32)22-20-6-4-5-11-31(20)30-24(22)33/h4-14H,1-3H3,(H,29,32)(H,30,33)

AuxInfo 1/1/N:22,23,21,17,18,16,1,2,3,4,19,5,6,24,9,8,12,10,11,14,13,7,20,15,25,32,33,34,28,26,27,29,30,31/E:(1,2)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s6;s5d10;s3d4;d6s9;d7;s7;s14;d16;s17;d18;s7;s9;;;s10s22s23;s8;d15;s14s19s26;s11s20;d20;s15;s12s13;s25;s25;s25;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s30;/rC:.7452,7.6637,0;2.0346,8.8246,0;1.4178,6.9167,0;2.7072,8.0776,0;3.6216,3.1613,0;2.2822,4.6535,0;2.6938,.311,0;1.0571,8.6139,0;3.9322,4.1173,0;1.9715,3.6975,0;2.6428,2.9563,0;2.4022,7.1198,0;3.2641,4.8682,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;4.911,4.3223,0;-.7176,3.1219,0;.051,4.3091,0;.2603,3.3312,0;.388,9.3571,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5732,5.8193,0;1.1311,10.0262,0;-.3552,8.688,0;-.2812,10.1002,0;.256,7.5605,0;2.1885,9.3004,0;1.2619,6.4416,0;3.196,8.183,0;3.9556,2.7892,0;1.9465,5.0241,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.0135,3.8329,0;4.8085,4.8117,0;5.4004,4.4248,0;-.8222,3.6109,0;-.6129,2.633,0;-1.2065,3.0173,0;-.4379,4.2044,0;.5399,4.4137,0;-.0537,4.798,0;.3649,2.8423,0;1.8447,1.9013,0;4.5358,-.0705,0;

Duplicates CHEMBL5196292_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.sdf

Formula	C₂₅H₂₂F₃N₃O₃
MW	469.47
InChIKey	FDUIIKFVYLTYJA-GEGNUNMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	6.6081
PSA	75.86
MR	122.493
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.99395
PM7_Total_Energy_ev	-6208.31055
PM7_Electronic_Energy_ev	-49787.28007
PM7_Dipole_Debye	7.82326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	454.12
PM7_COSMO_Volue_cubic_ang	528.52
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.066086804164998
OPENEYE_Name	2-hydroxy-~{N}-[2-isopropyl-5-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1cc(ccc1C(F)(F)F)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4nc3O)C(C)C
Canonical_SMILES	Cc1cc(NC(=O)c2c(O)nn3c2cccc3)c(cc1Oc1ccc(cc1)C(F)(F)F)C(C)C
InChI	1/C25H22F3N3O3/c1-14(2)18-13-21(34-17-9-7-16(8-10-17)25(26,27)28)15(3)12-19(18)29-23(32)22-20-6-4-5-11-31(20)30-24(22)33/h4-14H,1-3H3,(H,29,32)(H,30,33)/f/h29,33H
InChI_3D	1S/C25H22F3N3O3/c1-14(2)18-13-21(34-17-9-7-16(8-10-17)25(26,27)28)15(3)12-19(18)29-23(32)22-20-6-4-5-11-31(20)30-24(22)33/h4-14H,1-3H3,(H,29,32)(H,30,33)
AuxInfo	1/1/N:22,23,21,17,18,16,1,2,3,4,19,5,6,24,9,8,12,10,11,14,13,7,20,15,25,32,33,34,28,26,27,29,30,31/E:(1,2)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s6;s5d10;s3d4;d6s9;d7;s7;s14;d16;s17;d18;s7;s9;;;s10s22s23;s8;d15;s14s19s26;s11s20;d20;s15;s12s13;s25;s25;s25;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s30;/rC:.7452,7.6637,0;2.0346,8.8246,0;1.4178,6.9167,0;2.7072,8.0776,0;3.6216,3.1613,0;2.2822,4.6535,0;2.6938,.311,0;1.0571,8.6139,0;3.9322,4.1173,0;1.9715,3.6975,0;2.6428,2.9563,0;2.4022,7.1198,0;3.2641,4.8682,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;4.911,4.3223,0;-.7176,3.1219,0;.051,4.3091,0;.2603,3.3312,0;.388,9.3571,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5732,5.8193,0;1.1311,10.0262,0;-.3552,8.688,0;-.2812,10.1002,0;.256,7.5605,0;2.1885,9.3004,0;1.2619,6.4416,0;3.196,8.183,0;3.9556,2.7892,0;1.9465,5.0241,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.0135,3.8329,0;4.8085,4.8117,0;5.4004,4.4248,0;-.8222,3.6109,0;-.6129,2.633,0;-1.2065,3.0173,0;-.4379,4.2044,0;.5399,4.4137,0;-.0537,4.798,0;.3649,2.8423,0;1.8447,1.9013,0;4.5358,-.0705,0;
Duplicates	CHEMBL5196292_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196292_t0.sdf