CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195183 (2537866)

Formula C₂₁H₁₉F₆N₅O₂

MW 487.41

InChIKey GUSLGXALHQEQJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.1766

PSA 82.67

MR 110.541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.97473

PM7_Total_Energy_ev -7150.60888

PM7_Electronic_Energy_ev -55446.26295

PM7_Dipole_Debye 2.93077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -2.417

PM7_COSMO_Area_square_ang 439.6

PM7_COSMO_Volue_cubic_ang 524.8

PM7_Electron_Affinity_ev 2.417

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -6.141

PM7_Electronigativity_ev 6.141

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 5.063356740064447

OPENEYE_Name 6-(2-cyclopropylethyl)-1-(4,4,4-trifluorobutyl)-3-[3-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

SMILES c1cc(cc(c1)C(F)(F)F)c2nn(c-3nc(=O)n(c(=O)c3n2)CCC4CC4)CCCC(F)(F)F

Canonical_SMILES O=c1nc2n(CCCC(F)(F)F)nc(nc2c(=O)n1CCC1CC1)c1cccc(c1)C(F)(F)F

InChI 1/C21H19F6N5O2/c22-20(23,24)8-2-9-32-17-15(18(33)31(19(34)29-17)10-7-12-5-6-12)28-16(30-32)13-3-1-4-14(11-13)21(25,26)27/h1,3-4,11-12H,2,5-10H2

InChI_3D 1S/C21H19F6N5O2/c22-20(23,24)8-2-9-32-17-15(18(33)31(19(34)29-17)10-7-12-5-6-12)28-16(30-32)13-3-1-4-14(11-13)21(25,26)27/h1,3-4,11-12H,2,5-10H2

AuxInfo 1/0/N:1,16,2,3,12,13,15,17,19,18,4,14,5,6,8,7,9,10,11,21,20,32,33,34,29,30,31,23,24,22,26,25,27,28/E:(5,6)(22,23,24)(25,26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;;;s12;s12s13;s14;;s16;s15;s16;s6;s17;d7;s7d8;d9s11;s9s19s22;s10s11s18;d10;d11;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:5.2109,-.0324,0;4.3462,.4701,0;5.205,-1.0376,0;3.4701,-1.0275,0;3.4759,-.0223,0;4.3346,-1.5402,0;2.6135,.4839,0;.8733,.494,0;.8792,1.5012,0;;-.8585,1.51,0;-4.7612,-.584,0;-5.1082,-1.5219,0;-4.1205,-1.3543,0;-2.6006,-.4869,0;1.7586,4.0024,0;1.7631,5.0024,0;-1.732,.0088,0;1.7541,3.0024,0;4.3288,-2.5402,0;1.7676,6.0024,0;2.6195,1.491,0;1.7378,-.0118,0;.0102,2.0112,0;1.7496,2.0024,0;-.8635,.5044,0;-.0069,-1,0;-1.7232,2.0123,0;5.3288,-2.546,0;3.3289,-2.5344,0;4.3231,-3.5402,0;.7676,6.0069,0;2.7676,5.9979,0;1.7721,7.0023,0;5.6449,.2157,0;4.3491,.9701,0;5.6374,-1.2888,0;3.0349,-1.2737,0;-5.1929,-.3318,0;-4.438,-.2025,0;-5.1113,-2.0218,0;-5.6001,-1.4322,0;-3.9522,-1.8251,0;-2.8484,-.0526,0;-2.3527,-.9212,0;2.2586,4.0001,0;1.2586,4.0046,0;1.2631,5.0046,0;2.2631,5.0001,0;-1.9798,.443,0;-1.4842,-.4255,0;2.2541,3.0001,0;1.2541,3.0046,0;

Duplicates CHEMBL5195183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.sdf

Formula	C₂₁H₁₉F₆N₅O₂
MW	487.41
InChIKey	GUSLGXALHQEQJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.1766
PSA	82.67
MR	110.541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.97473
PM7_Total_Energy_ev	-7150.60888
PM7_Electronic_Energy_ev	-55446.26295
PM7_Dipole_Debye	2.93077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-2.417
PM7_COSMO_Area_square_ang	439.6
PM7_COSMO_Volue_cubic_ang	524.8
PM7_Electron_Affinity_ev	2.417
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-6.141
PM7_Electronigativity_ev	6.141
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	5.063356740064447
OPENEYE_Name	6-(2-cyclopropylethyl)-1-(4,4,4-trifluorobutyl)-3-[3-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES	c1cc(cc(c1)C(F)(F)F)c2nn(c-3nc(=O)n(c(=O)c3n2)CCC4CC4)CCCC(F)(F)F
Canonical_SMILES	O=c1nc2n(CCCC(F)(F)F)nc(nc2c(=O)n1CCC1CC1)c1cccc(c1)C(F)(F)F
InChI	1/C21H19F6N5O2/c22-20(23,24)8-2-9-32-17-15(18(33)31(19(34)29-17)10-7-12-5-6-12)28-16(30-32)13-3-1-4-14(11-13)21(25,26)27/h1,3-4,11-12H,2,5-10H2
InChI_3D	1S/C21H19F6N5O2/c22-20(23,24)8-2-9-32-17-15(18(33)31(19(34)29-17)10-7-12-5-6-12)28-16(30-32)13-3-1-4-14(11-13)21(25,26)27/h1,3-4,11-12H,2,5-10H2
AuxInfo	1/0/N:1,16,2,3,12,13,15,17,19,18,4,14,5,6,8,7,9,10,11,21,20,32,33,34,29,30,31,23,24,22,26,25,27,28/E:(5,6)(22,23,24)(25,26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;;;s12;s12s13;s14;;s16;s15;s16;s6;s17;d7;s7d8;d9s11;s9s19s22;s10s11s18;d10;d11;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:5.2109,-.0324,0;4.3462,.4701,0;5.205,-1.0376,0;3.4701,-1.0275,0;3.4759,-.0223,0;4.3346,-1.5402,0;2.6135,.4839,0;.8733,.494,0;.8792,1.5012,0;;-.8585,1.51,0;-4.7612,-.584,0;-5.1082,-1.5219,0;-4.1205,-1.3543,0;-2.6006,-.4869,0;1.7586,4.0024,0;1.7631,5.0024,0;-1.732,.0088,0;1.7541,3.0024,0;4.3288,-2.5402,0;1.7676,6.0024,0;2.6195,1.491,0;1.7378,-.0118,0;.0102,2.0112,0;1.7496,2.0024,0;-.8635,.5044,0;-.0069,-1,0;-1.7232,2.0123,0;5.3288,-2.546,0;3.3289,-2.5344,0;4.3231,-3.5402,0;.7676,6.0069,0;2.7676,5.9979,0;1.7721,7.0023,0;5.6449,.2157,0;4.3491,.9701,0;5.6374,-1.2888,0;3.0349,-1.2737,0;-5.1929,-.3318,0;-4.438,-.2025,0;-5.1113,-2.0218,0;-5.6001,-1.4322,0;-3.9522,-1.8251,0;-2.8484,-.0526,0;-2.3527,-.9212,0;2.2586,4.0001,0;1.2586,4.0046,0;1.2631,5.0046,0;2.2631,5.0001,0;-1.9798,.443,0;-1.4842,-.4255,0;2.2541,3.0001,0;1.2541,3.0046,0;
Duplicates	CHEMBL5195183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195183.sdf