CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12461 (10221)

Formula C₁₉H₁₄F₃N₃O₃

MW 389.34

InChIKey VAJGULUVTFDTAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.86618

PSA 84.64

MR 98.7398

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.73027

PM7_Total_Energy_ev -5363.4641

PM7_Electronic_Energy_ev -39191.30591

PM7_Dipole_Debye 10.65777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 360.71

PM7_COSMO_Volue_cubic_ang 423.01

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.582

PM7_Electronigativity_ev 5.582

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.6795847897968823

OPENEYE_Name 4-[(4~{S})-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(N(C2=O)C)(c3ccccc3)CO

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N([C@](C1=O)(CO)c1ccccc1)C

InChI 1/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3

InChI_3D 1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,2,3,4,6,7,5,8,9,1,18,10,11,13,12,14,15,16,19,26,27,28,20,22,21,25,23,24/E:(3,4)(5,6)(20,21,22)/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;;s16;s12;t1;s13s14s15;s15s16s17;d14;d15;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s25;/rC:3.3549,-3.2472,0;-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;1.7737,-2.5438,0;-2.7219,.8276,0;-2.0172,-.7578,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.9057,.2411,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;.498,3.2926,0;-.8077,1.8172,0;4.1733,-1.4236,0;3.9418,-4.0569,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.3089,2.6826,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;1.5705,-3.0006,0;-2.6708,1.325,0;-1.6138,-1.0532,0;.6866,-1.783,0;2.7939,-.2557,0;-.002,3.2918,0;.998,3.2934,0;.4973,3.7926,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.8089,2.6819,0;

Duplicates DB12461

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.sdf

Formula	C₁₉H₁₄F₃N₃O₃
MW	389.34
InChIKey	VAJGULUVTFDTAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.86618
PSA	84.64
MR	98.7398
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.73027
PM7_Total_Energy_ev	-5363.4641
PM7_Electronic_Energy_ev	-39191.30591
PM7_Dipole_Debye	10.65777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	360.71
PM7_COSMO_Volue_cubic_ang	423.01
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.582
PM7_Electronigativity_ev	5.582
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.6795847897968823
OPENEYE_Name	4-[(4~{S})-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C(N(C2=O)C)(c3ccccc3)CO
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N([C@](C1=O)(CO)c1ccccc1)C
InChI	1/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3
InChI_3D	1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,2,3,4,6,7,5,8,9,1,18,10,11,13,12,14,15,16,19,26,27,28,20,22,21,25,23,24/E:(3,4)(5,6)(20,21,22)/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5;d6s7;s9d10;s8d9;;;s11s14;;s16;s12;t1;s13s14s15;s15s16s17;d14;d15;s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s25;/rC:3.3549,-3.2472,0;-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;1.7737,-2.5438,0;-2.7219,.8276,0;-2.0172,-.7578,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;-1.9057,.2411,0;3.1785,-1.5256,0;1.5883,-.8097,0;;1.3131,.9519,0;-.3065,.9519,0;.498,3.2926,0;-.8077,1.8172,0;4.1733,-1.4236,0;3.9418,-4.0569,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.3089,2.6826,0;4.0714,-.4288,0;4.2753,-2.4184,0;5.1681,-1.3217,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;1.5705,-3.0006,0;-2.6708,1.325,0;-1.6138,-1.0532,0;.6866,-1.783,0;2.7939,-.2557,0;-.002,3.2918,0;.998,3.2934,0;.4973,3.7926,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.8089,2.6819,0;
Duplicates	DB12461
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12461.sdf