CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08446_t1 (8051)

Formula C₁₉H₁₀BrClFN₅O

MW 458.68

InChIKey OHQMEDBYNUAVNE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.35

logP 5.16268

PSA 87.48

MR 105.036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.30021

PM7_Total_Energy_ev -4645.45787

PM7_Electronic_Energy_ev -35619.26011

PM7_Dipole_Debye 8.0833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 367.99

PM7_COSMO_Volue_cubic_ang 453.71

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 4.057277222999619

OPENEYE_Name 3-[6-bromo-2-fluoro-3-(2~{H}-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chloro-benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2c(c(ccc2Br)Cc3c4ccnnc4n[nH]3)F

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1c(Br)ccc(c1F)Cc1[nH]nc2c1ccnn2

InChI 1/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)/f/h25H

InChI_3D 1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)

AuxInfo 1/1/N:2,3,4,8,6,5,19,7,1,9,11,15,12,10,16,17,14,13,18,28,27,26,20,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNNOFClBrHHHHHHHHHH/rB:;d2;;;;;d4;s1d5s6;s4;s2;s5d7;;d11s13;d6s7;s3d13;d10;s10;s11s17;t1;s8;s17;s18d21;d18s22;s12s13;s14;s15;s16;s2;s3;s4;s5;s6;s7;s8;s19;s19;s22;/rC:9.3746,1.9443,0;2.6406,2.9543,0;2.9513,3.9103,0;.868,.5079,0;7.7263,2.4787,0;8.0844,.7809,0;6.4351,1.3196,0;;8.3965,1.7365,0;1.736,0,0;3.3119,2.2131,0;6.7472,2.2751,0;4.6013,3.3741,0;4.2907,2.4181,0;7.1021,.5677,0;3.9332,4.1251,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;10.3528,2.1521,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;5.5801,3.5791,0;4.9587,1.674,0;6.7916,-.3829,0;4.2423,5.0761,0;2.1517,2.8497,0;2.6156,4.2809,0;.868,1.0079,0;7.8815,2.954,0;8.4195,.4098,0;5.9456,1.2178,0;-.4337,.2487,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;

Duplicates DB08446_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.sdf

Formula	C₁₉H₁₀BrClFN₅O
MW	458.68
InChIKey	OHQMEDBYNUAVNE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.35
logP	5.16268
PSA	87.48
MR	105.036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.30021
PM7_Total_Energy_ev	-4645.45787
PM7_Electronic_Energy_ev	-35619.26011
PM7_Dipole_Debye	8.0833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	367.99
PM7_COSMO_Volue_cubic_ang	453.71
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	4.057277222999619
OPENEYE_Name	3-[6-bromo-2-fluoro-3-(2~{H}-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chloro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2c(c(ccc2Br)Cc3c4ccnnc4n[nH]3)F
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1c(Br)ccc(c1F)Cc1[nH]nc2c1ccnn2
InChI	1/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)/f/h25H
InChI_3D	1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
AuxInfo	1/1/N:2,3,4,8,6,5,19,7,1,9,11,15,12,10,16,17,14,13,18,28,27,26,20,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNNOFClBrHHHHHHHHHH/rB:;d2;;;;;d4;s1d5s6;s4;s2;s5d7;;d11s13;d6s7;s3d13;d10;s10;s11s17;t1;s8;s17;s18d21;d18s22;s12s13;s14;s15;s16;s2;s3;s4;s5;s6;s7;s8;s19;s19;s22;/rC:9.3746,1.9443,0;2.6406,2.9543,0;2.9513,3.9103,0;.868,.5079,0;7.7263,2.4787,0;8.0844,.7809,0;6.4351,1.3196,0;;8.3965,1.7365,0;1.736,0,0;3.3119,2.2131,0;6.7472,2.2751,0;4.6013,3.3741,0;4.2907,2.4181,0;7.1021,.5677,0;3.9332,4.1251,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;10.3528,2.1521,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;5.5801,3.5791,0;4.9587,1.674,0;6.7916,-.3829,0;4.2423,5.0761,0;2.1517,2.8497,0;2.6156,4.2809,0;.868,1.0079,0;7.8815,2.954,0;8.4195,.4098,0;5.9456,1.2178,0;-.4337,.2487,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7858,-.5036,0;
Duplicates	DB08446_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08446_t1.sdf