CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198499_p0 (2541420)

Formula C₂₁H₁₈F₅N₃O

MW 423.39

InChIKey GGPJTWFNIVZVBE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.4302

PSA 63.93

MR 99.7841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.2042

PM7_Total_Energy_ev -6002.80444

PM7_Electronic_Energy_ev -44583.71557

PM7_Dipole_Debye 4.15849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 391.27

PM7_COSMO_Volue_cubic_ang 472.23

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 3.006723343269892

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

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

Canonical_SMILES NC[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)/f/h28H

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)/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:48cCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFHHHHHHHHHHHHHHHHHH/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;/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;1.4007,3.3316,0;.668,2.8699,0;

Duplicates CHEMBL5198499_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.sdf

Formula	C₂₁H₁₈F₅N₃O
MW	423.39
InChIKey	GGPJTWFNIVZVBE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.4302
PSA	63.93
MR	99.7841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.2042
PM7_Total_Energy_ev	-6002.80444
PM7_Electronic_Energy_ev	-44583.71557
PM7_Dipole_Debye	4.15849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	391.27
PM7_COSMO_Volue_cubic_ang	472.23
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	3.006723343269892
OPENEYE_Name	[(1~{S},2~{S})-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1~{H}-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine
SMILES	c1cc(cc(c1C2(CC2Oc3ccc(cc3c4cc([nH]n4)C)C(F)(F)F)CN)F)F
Canonical_SMILES	NC[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)/f/h28H
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)/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:48cCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFHHHHHHHHHHHHHHHHHH/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;/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;1.4007,3.3316,0;.668,2.8699,0;
Duplicates	CHEMBL5198499_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198499_p0.sdf