CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07326 (6747)

Formula C₁₉H₁₁ClF₃N₅O₂

MW 433.78

InChIKey FEGRQUWSKADGSP-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.4319

PSA 92.94

MR 103.369

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.89397

PM7_Total_Energy_ev -5665.43729

PM7_Electronic_Energy_ev -39366.26544

PM7_Dipole_Debye 5.2067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -1.867

PM7_COSMO_Area_square_ang 397.49

PM7_COSMO_Volue_cubic_ang 440.44

PM7_Electron_Affinity_ev 1.867

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.5995

PM7_Electronigativity_ev 5.5995

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 4.200187575351641

OPENEYE_Name 6-chloro-~{N}-pyrimidin-5-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide

SMILES c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F

Canonical_SMILES O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1

InChI 1/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)/f/h26-27H

InChI_3D 1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,12,13,14,10,16,11,15,17,18,19,30,27,28,29,20,21,23,24,22,25,26/E:(7,8)(21,22,23)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;;s3d6;d4s6;d7s8;d10s11;s5d11;s10;s11;s12;s7d9;d8s9;d17;s13s17;s14s18;d18;s15s22;s19;s19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s24;/rC:5.6411,-.9377,0;.868,-.4979,0;5.9474,-1.8897,0;4.6579,-.7287,0;;4.2971,-2.4257,0;-.8678,4.5175,0;.8673,4.5149,0;.0017,6.0186,0;1.736,-.0013,0;.868,1.5137,0;5.2803,-2.6348,0;3.9809,-1.4716,0;.002,4.0137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;.868,2.5137,0;5.5907,-3.5854,0;-.8722,5.5224,0;.8715,5.5149,0;3.2858,.5022,0;3.0028,-1.2637,0;.002,3.0137,0;1.734,3.0137,0;2.6938,1.3168,0;4.6401,-3.8958,0;6.5413,-3.2751,0;5.901,-4.536,0;-.8675,1.5033,0;5.9763,-.5666,0;.8677,-.9979,0;6.4364,-1.9937,0;4.5048,-.2527,0;-.4327,-.2506,0;3.9636,-2.7983,0;-1.3004,4.2668,0;1.3,4.2643,0;.0038,6.5186,0;2.6682,-1.6352,0;-.431,2.7637,0;

Duplicates DB07326

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.sdf

Formula	C₁₉H₁₁ClF₃N₅O₂
MW	433.78
InChIKey	FEGRQUWSKADGSP-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.4319
PSA	92.94
MR	103.369
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.89397
PM7_Total_Energy_ev	-5665.43729
PM7_Electronic_Energy_ev	-39366.26544
PM7_Dipole_Debye	5.2067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-1.867
PM7_COSMO_Area_square_ang	397.49
PM7_COSMO_Volue_cubic_ang	440.44
PM7_Electron_Affinity_ev	1.867
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.5995
PM7_Electronigativity_ev	5.5995
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	4.200187575351641
OPENEYE_Name	6-chloro-~{N}-pyrimidin-5-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILES	c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
Canonical_SMILES	O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1
InChI	1/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)/f/h26-27H
InChI_3D	1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,12,13,14,10,16,11,15,17,18,19,30,27,28,29,20,21,23,24,22,25,26/E:(7,8)(21,22,23)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;;s3d6;d4s6;d7s8;d10s11;s5d11;s10;s11;s12;s7d9;d8s9;d17;s13s17;s14s18;d18;s15s22;s19;s19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s24;/rC:5.6411,-.9377,0;.868,-.4979,0;5.9474,-1.8897,0;4.6579,-.7287,0;;4.2971,-2.4257,0;-.8678,4.5175,0;.8673,4.5149,0;.0017,6.0186,0;1.736,-.0013,0;.868,1.5137,0;5.2803,-2.6348,0;3.9809,-1.4716,0;.002,4.0137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;.868,2.5137,0;5.5907,-3.5854,0;-.8722,5.5224,0;.8715,5.5149,0;3.2858,.5022,0;3.0028,-1.2637,0;.002,3.0137,0;1.734,3.0137,0;2.6938,1.3168,0;4.6401,-3.8958,0;6.5413,-3.2751,0;5.901,-4.536,0;-.8675,1.5033,0;5.9763,-.5666,0;.8677,-.9979,0;6.4364,-1.9937,0;4.5048,-.2527,0;-.4327,-.2506,0;3.9636,-2.7983,0;-1.3004,4.2668,0;1.3,4.2643,0;.0038,6.5186,0;2.6682,-1.6352,0;-.431,2.7637,0;
Duplicates	DB07326
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07326.sdf