CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194770 (2537408)

Formula C₂₄H₁₇F₆N₃O

MW 477.42

InChIKey YYBZZUCLVMVOJC-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.9118

PSA 57.78

MR 115.14

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.82979

PM7_Total_Energy_ev -6826.04039

PM7_Electronic_Energy_ev -54831.44924

PM7_Dipole_Debye 3.93483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 397.32

PM7_COSMO_Volue_cubic_ang 526.4

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.468744308627603

OPENEYE_Name ~{N}-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C24H17F6N3O/c25-23(26,27)18-10-19(24(28,29)30)12-20(11-18)33-21(34)5-4-14-2-1-3-15(8-14)17-9-16-6-7-31-22(16)32-13-17/h1-3,6-13H,4-5H2,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C24H17F6N3O/c25-23(26,27)18-10-19(24(28,29)30)12-20(11-18)33-21(34)5-4-14-2-1-3-15(8-14)17-9-16-6-7-31-22(16)32-13-17/h1-3,6-13H,4-5H2,(H,31,32)(H,33,34)

AuxInfo 1/1/N:1,3,2,21,22,4,11,6,5,7,8,9,10,15,13,12,14,16,17,18,20,19,23,24,29,30,31,32,33,34,26,25,27,28/E:(11,12)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;d4;s4d5;s2d6;s5d10s13;d3s6;d7s8;s7d9;d8s9;s12;;s15;s20s21;s16;s17;s10d19;s11s19;s18s20;d20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-2.636,9.5189,0;-1.7619,8.02,0;-3.4969,8.0125,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7663,9.0252,0;-3.5013,9.0177,0;-2.6272,7.5086,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-.9032,9.5303,0;-4.3688,9.5151,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-1.4082,10.3934,0;-.3982,8.6671,0;-.0401,10.0353,0;-4.8663,8.6477,0;-3.8713,10.3826,0;-5.2363,10.0126,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-2.6382,10.0189,0;-1.3271,7.7732,0;-3.9296,7.7619,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;

Duplicates CHEMBL5194770

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.sdf

Formula	C₂₄H₁₇F₆N₃O
MW	477.42
InChIKey	YYBZZUCLVMVOJC-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.9118
PSA	57.78
MR	115.14
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.82979
PM7_Total_Energy_ev	-6826.04039
PM7_Electronic_Energy_ev	-54831.44924
PM7_Dipole_Debye	3.93483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	397.32
PM7_COSMO_Volue_cubic_ang	526.4
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.468744308627603
OPENEYE_Name	~{N}-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C24H17F6N3O/c25-23(26,27)18-10-19(24(28,29)30)12-20(11-18)33-21(34)5-4-14-2-1-3-15(8-14)17-9-16-6-7-31-22(16)32-13-17/h1-3,6-13H,4-5H2,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C24H17F6N3O/c25-23(26,27)18-10-19(24(28,29)30)12-20(11-18)33-21(34)5-4-14-2-1-3-15(8-14)17-9-16-6-7-31-22(16)32-13-17/h1-3,6-13H,4-5H2,(H,31,32)(H,33,34)
AuxInfo	1/1/N:1,3,2,21,22,4,11,6,5,7,8,9,10,15,13,12,14,16,17,18,20,19,23,24,29,30,31,32,33,34,26,25,27,28/E:(11,12)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;d4;s4d5;s2d6;s5d10s13;d3s6;d7s8;s7d9;d8s9;s12;;s15;s20s21;s16;s17;s10d19;s11s19;s18s20;d20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-2.636,9.5189,0;-1.7619,8.02,0;-3.4969,8.0125,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7663,9.0252,0;-3.5013,9.0177,0;-2.6272,7.5086,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-.9032,9.5303,0;-4.3688,9.5151,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-1.4082,10.3934,0;-.3982,8.6671,0;-.0401,10.0353,0;-4.8663,8.6477,0;-3.8713,10.3826,0;-5.2363,10.0126,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-2.6382,10.0189,0;-1.3271,7.7732,0;-3.9296,7.7619,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;
Duplicates	CHEMBL5194770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194770.sdf