CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08444_t0 (8046)

Formula C₂₀H₁₄BrN₅O

MW 420.27

InChIKey YYGZQXRLQMFHDH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

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 0

XLogP3 0

XLogP 4.56

logP 4.67858

PSA 87.48

MR 105.034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.80568

PM7_Total_Energy_ev -4090.84724

PM7_Electronic_Energy_ev -31615.59482

PM7_Dipole_Debye 4.61189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 381.41

PM7_COSMO_Volue_cubic_ang 435.46

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.574

PM7_Electronigativity_ev 5.574

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.9448293550025393

OPENEYE_Name 3-[2-bromo-4-(1~{H}-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methyl-benzonitrile

SMILES C(#N)c1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C

Canonical_SMILES N#Cc1cc(cc(c1)C)Oc1ccc(cc1Br)Cc1n[nH]c2c1ccnn2

InChI 1/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)

AuxInfo 1/1/N:19,2,3,4,9,5,7,6,8,20,1,13,12,10,15,11,16,17,14,18,27,21,22,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHH/rB:;d2;;;;;;d4;s1d5s6;s4;s2d8;s5d7;s3;d6s7;s8d14;s11;d11;s13;s12s17;t1;s9;d17;s18d22;s18s23;s14s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s25;/rC:1.1559,6.8528,0;2.6439,2.9573,0;2.9488,3.9097,0;.868,.5079,0;2.4411,8.0151,0;2.8093,6.3195,0;4.0936,7.486,0;4.2948,2.4235,0;;2.1335,7.0636,0;1.736,0,0;3.3119,2.2131,0;3.4178,8.2301,0;3.9317,4.1201,0;3.7928,6.527,0;4.6097,3.378,0;2.6938,.311,0;1.736,-1.0071,0;3.7212,9.183,0;3.0028,1.262,0;.1784,6.642,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;4.4652,5.7867,0;5.5876,3.5873,0;2.1549,2.8526,0;2.6131,4.2803,0;.868,1.0079,0;2.1049,8.3852,0;2.6555,5.8437,0;4.5819,7.5936,0;4.6288,2.0514,0;-.4337,.2487,0;4.1976,9.0312,0;3.2448,9.3347,0;3.873,9.6594,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;

Duplicates DB08444_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.sdf

Formula	C₂₀H₁₄BrN₅O
MW	420.27
InChIKey	YYGZQXRLQMFHDH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
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	0
XLogP3	0
XLogP	4.56
logP	4.67858
PSA	87.48
MR	105.034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.80568
PM7_Total_Energy_ev	-4090.84724
PM7_Electronic_Energy_ev	-31615.59482
PM7_Dipole_Debye	4.61189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	381.41
PM7_COSMO_Volue_cubic_ang	435.46
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.574
PM7_Electronigativity_ev	5.574
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.9448293550025393
OPENEYE_Name	3-[2-bromo-4-(1~{H}-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methyl-benzonitrile
SMILES	C(#N)c1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C
Canonical_SMILES	N#Cc1cc(cc(c1)C)Oc1ccc(cc1Br)Cc1n[nH]c2c1ccnn2
InChI	1/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
AuxInfo	1/1/N:19,2,3,4,9,5,7,6,8,20,1,13,12,10,15,11,16,17,14,18,27,21,22,23,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHH/rB:;d2;;;;;;d4;s1d5s6;s4;s2d8;s5d7;s3;d6s7;s8d14;s11;d11;s13;s12s17;t1;s9;d17;s18d22;s18s23;s14s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s25;/rC:1.1559,6.8528,0;2.6439,2.9573,0;2.9488,3.9097,0;.868,.5079,0;2.4411,8.0151,0;2.8093,6.3195,0;4.0936,7.486,0;4.2948,2.4235,0;;2.1335,7.0636,0;1.736,0,0;3.3119,2.2131,0;3.4178,8.2301,0;3.9317,4.1201,0;3.7928,6.527,0;4.6097,3.378,0;2.6938,.311,0;1.736,-1.0071,0;3.7212,9.183,0;3.0028,1.262,0;.1784,6.642,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;4.4652,5.7867,0;5.5876,3.5873,0;2.1549,2.8526,0;2.6131,4.2803,0;.868,1.0079,0;2.1049,8.3852,0;2.6555,5.8437,0;4.5819,7.5936,0;4.6288,2.0514,0;-.4337,.2487,0;4.1976,9.0312,0;3.2448,9.3347,0;3.873,9.6594,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8483,-1.7939,0;
Duplicates	DB08444_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08444_t0.sdf