CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11967 (9689)

Formula C₁₇H₁₅BrF₂N₄O₃

MW 441.23

InChIKey ACWZRVQXLIRSDF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.4752

PSA 88.41

MR 98.2047

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.29106

PM7_Total_Energy_ev -5071.85453

PM7_Electronic_Energy_ev -37127.8946

PM7_Dipole_Debye 5.92891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 381

PM7_COSMO_Volue_cubic_ang 429.63

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.1666203430715627

OPENEYE_Name 6-(4-bromo-2-fluoro-anilino)-7-fluoro-~{N}-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide

SMILES c1cc(cc(c1Nc2c(cc3c(c2F)ncn3C)C(=O)NOCCO)F)Br

Canonical_SMILES OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F

InChI 1/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

AuxInfo 1/1/N:15,2,1,16,17,4,3,5,13,6,11,9,8,12,10,7,14,27,25,26,18,20,21,19,23,22,24/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNNOOOFFBrHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3d7;s1;s6;s4d9;s7d10;s2d4;s6;;;s16;d5s7;s5s8s15;s9s10;s14;d14;s16;s17s21;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s20;s21;s23;/rC:-2.3787,-4.1316,0;-2.3773,-5.1368,0;.868,.5079,0;-.6423,-5.1344,0;3.2858,-.5036,0;;1.736,-1.0071,0;1.736,0,0;-1.5119,-3.6329,0;0,-1.0058,0;-.6437,-4.1292,0;.868,-1.5037,0;-1.509,-5.6433,0;-.8675,.4975,0;3.0029,1.262,0;-1.7437,3.9949,0;-1.7408,2.9949,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5143,-1.8829,0;-.8704,1.4975,0;-1.732,-.005,0;-1.7466,4.9949,0;-1.7379,1.995,0;.2209,-3.6267,0;.8674,-2.5037,0;-1.5076,-6.6433,0;-2.8117,-3.8816,0;-2.8107,-5.3862,0;.868,1.0079,0;-.2082,-5.3825,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;-1.2437,3.9964,0;-2.2437,3.9935,0;-2.2408,2.9935,0;-1.2408,2.9964,0;-1.9477,-1.6335,0;-.4381,1.7487,0;-1.3143,5.2462,0;

Duplicates DB11967

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.sdf

Formula	C₁₇H₁₅BrF₂N₄O₃
MW	441.23
InChIKey	ACWZRVQXLIRSDF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.4752
PSA	88.41
MR	98.2047
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.29106
PM7_Total_Energy_ev	-5071.85453
PM7_Electronic_Energy_ev	-37127.8946
PM7_Dipole_Debye	5.92891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	381
PM7_COSMO_Volue_cubic_ang	429.63
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.1666203430715627
OPENEYE_Name	6-(4-bromo-2-fluoro-anilino)-7-fluoro-~{N}-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide
SMILES	c1cc(cc(c1Nc2c(cc3c(c2F)ncn3C)C(=O)NOCCO)F)Br
Canonical_SMILES	OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F
InChI	1/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
AuxInfo	1/1/N:15,2,1,16,17,4,3,5,13,6,11,9,8,12,10,7,14,27,25,26,18,20,21,19,23,22,24/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNNOOOFFBrHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3d7;s1;s6;s4d9;s7d10;s2d4;s6;;;s16;d5s7;s5s8s15;s9s10;s14;d14;s16;s17s21;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s20;s21;s23;/rC:-2.3787,-4.1316,0;-2.3773,-5.1368,0;.868,.5079,0;-.6423,-5.1344,0;3.2858,-.5036,0;;1.736,-1.0071,0;1.736,0,0;-1.5119,-3.6329,0;0,-1.0058,0;-.6437,-4.1292,0;.868,-1.5037,0;-1.509,-5.6433,0;-.8675,.4975,0;3.0029,1.262,0;-1.7437,3.9949,0;-1.7408,2.9949,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5143,-1.8829,0;-.8704,1.4975,0;-1.732,-.005,0;-1.7466,4.9949,0;-1.7379,1.995,0;.2209,-3.6267,0;.8674,-2.5037,0;-1.5076,-6.6433,0;-2.8117,-3.8816,0;-2.8107,-5.3862,0;.868,1.0079,0;-.2082,-5.3825,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;-1.2437,3.9964,0;-2.2437,3.9935,0;-2.2408,2.9935,0;-1.2408,2.9964,0;-1.9477,-1.6335,0;-.4381,1.7487,0;-1.3143,5.2462,0;
Duplicates	DB11967
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11967.sdf