CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198499_p7 (2541421)

Formula C₂₁H₁₉F₅N₃O

MW 424.4

InChIKey GGPJTWFNIVZVBE-ZADAJMAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.0131

PSA 65.55

MR 101.042

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.92649

PM7_Total_Energy_ev -6009.52602

PM7_Electronic_Energy_ev -45974.8843

PM7_Dipole_Debye 23.56845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.717

PM7_LUMO_Energy_ev -3.933

PM7_COSMO_Area_square_ang 377.96

PM7_COSMO_Volue_cubic_ang 478.01

PM7_Electron_Affinity_ev 3.933

PM7_Ionization_Energy_ev 11.717

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.825

PM7_Electronigativity_ev 7.825

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 7.8662159558067835

OPENEYE_Name [(1~{S},2~{S})-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1~{H}-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methylammonium

SMILES c1cc(cc(c1C2(CC2Oc3ccc(cc3c4cc([nH]n4)C)C(F)(F)F)C[NH3+])F)F

Canonical_SMILES [NH3+]C[C@]1(C[C@@H]1Oc1ccc(cc1c1n[nH]c(c1)C)C(F)(F)F)c1ccc(cc1F)F

InChI 1/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/p+1/fC21H19F5N3O/h27-28H/q+1

InChI_3D 1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:19,2,4,1,3,7,5,6,16,20,15,10,12,8,9,13,14,11,17,18,21,26,27,28,29,30,24,23,22,25/E:(24,25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s1;s2d5;s3d8;s4d6;s6d9;s7s8;d7;;s16;s9s16s17;s15;s18;s10;d14;s15s22;s20;s11s17;s12;s13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s19;s19;s19;s20;s20;s23;s24;s24;s24;/rC:2.0867,5.8719,0;-3.1677,1.8708,0;-2.423,2.5459,0;2.8269,6.5444,0;-2.0024,.5853,0;1.6639,7.832,0;;-1.2577,1.2604,0;1.1302,6.1811,0;-2.9537,.8939,0;-1.4642,2.2441,0;2.6203,7.5228,0;.914,7.1627,0;-.3065,.9518,0;1.0015,0,0;-.9578,5.6171,0;-1.0929,4.6263,0;-.1651,5.0044,0;1.5883,-.8097,0;.368,4.1583,0;-3.6945,.2223,0;.5008,1.5426,0;1.3133,.9518,0;.9011,3.3122,0;-.7233,2.9158,0;3.3635,8.192,0;-.0376,7.4703,0;-3.0229,-.5186,0;-4.3662,.9632,0;-4.4354,-.4494,0;2.1921,5.3832,0;-3.644,2.023,0;-2.53,3.0343,0;3.3026,6.3906,0;-1.8975,.0964,0;1.5606,8.3212,0;-.2944,-.4041,0;-1.434,5.7695,0;-.7251,6.0597,0;-1.5925,4.607,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.791,4.4249,0;-.055,3.8918,0;1.789,1.1056,0;1.3241,3.5788,0;.478,3.0457,0;1.1676,2.8892,0;

Duplicates CHEMBL5198499_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.sdf

Formula	C₂₁H₁₉F₅N₃O
MW	424.4
InChIKey	GGPJTWFNIVZVBE-ZADAJMAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.0131
PSA	65.55
MR	101.042
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.92649
PM7_Total_Energy_ev	-6009.52602
PM7_Electronic_Energy_ev	-45974.8843
PM7_Dipole_Debye	23.56845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.717
PM7_LUMO_Energy_ev	-3.933
PM7_COSMO_Area_square_ang	377.96
PM7_COSMO_Volue_cubic_ang	478.01
PM7_Electron_Affinity_ev	3.933
PM7_Ionization_Energy_ev	11.717
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.825
PM7_Electronigativity_ev	7.825
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	7.8662159558067835
OPENEYE_Name	[(1~{S},2~{S})-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1~{H}-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methylammonium
SMILES	c1cc(cc(c1C2(CC2Oc3ccc(cc3c4cc([nH]n4)C)C(F)(F)F)C[NH3+])F)F
Canonical_SMILES	[NH3+]C[C@]1(C[C@@H]1Oc1ccc(cc1c1n[nH]c(c1)C)C(F)(F)F)c1ccc(cc1F)F
InChI	1/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/p+1/fC21H19F5N3O/h27-28H/q+1
InChI_3D	1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:19,2,4,1,3,7,5,6,16,20,15,10,12,8,9,13,14,11,17,18,21,26,27,28,29,30,24,23,22,25/E:(24,25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s1;s2d5;s3d8;s4d6;s6d9;s7s8;d7;;s16;s9s16s17;s15;s18;s10;d14;s15s22;s20;s11s17;s12;s13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s19;s19;s19;s20;s20;s23;s24;s24;s24;/rC:2.0867,5.8719,0;-3.1677,1.8708,0;-2.423,2.5459,0;2.8269,6.5444,0;-2.0024,.5853,0;1.6639,7.832,0;;-1.2577,1.2604,0;1.1302,6.1811,0;-2.9537,.8939,0;-1.4642,2.2441,0;2.6203,7.5228,0;.914,7.1627,0;-.3065,.9518,0;1.0015,0,0;-.9578,5.6171,0;-1.0929,4.6263,0;-.1651,5.0044,0;1.5883,-.8097,0;.368,4.1583,0;-3.6945,.2223,0;.5008,1.5426,0;1.3133,.9518,0;.9011,3.3122,0;-.7233,2.9158,0;3.3635,8.192,0;-.0376,7.4703,0;-3.0229,-.5186,0;-4.3662,.9632,0;-4.4354,-.4494,0;2.1921,5.3832,0;-3.644,2.023,0;-2.53,3.0343,0;3.3026,6.3906,0;-1.8975,.0964,0;1.5606,8.3212,0;-.2944,-.4041,0;-1.434,5.7695,0;-.7251,6.0597,0;-1.5925,4.607,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.791,4.4249,0;-.055,3.8918,0;1.789,1.1056,0;1.3241,3.5788,0;.478,3.0457,0;1.1676,2.8892,0;
Duplicates	CHEMBL5198499_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p7.sdf