CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08536 (8146)

Formula C₁₈H₁₄BrN₅

MW 380.25

InChIKey IBUPHWYGVDAASU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.2389

PSA 55.11

MR 97.7107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.64386

PM7_Total_Energy_ev -3550.71792

PM7_Electronic_Energy_ev -26071.34314

PM7_Dipole_Debye 3.89443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 357.06

PM7_COSMO_Volue_cubic_ang 390.54

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.203496135959513

OPENEYE_Name 3-bromo-5-phenyl-~{N}-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine

SMILES c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br

Canonical_SMILES Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1

InChI 1/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2

InChI_3D 1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2

AuxInfo 1/0/N:1,2,3,4,5,14,15,6,7,18,8,9,11,10,16,12,13,17,24,19,20,23,21,22/E:(2,3)(4,5)(8,9)(20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s8;d12;s13;;s10d14s15;d15;s11;s6d9;d7s9;d8;s13s17s21;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s18;s23;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;3.4703,-1.998,0;2.5997,-3.4989,0;3.2858,.5022,0;4.3348,-3.5021,0;-.8675,1.5033,0;2.5989,-2.4989,0;2.6938,1.3168,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;.868,-.4979,0;1.7332,-1.9984,0;4.3426,-2.4972,0;3.4634,-4.0029,0;2.6938,-.3126,0;1.736,-.0013,0;.8674,-1.4979,0;3.0028,2.2678,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-.4448,2.7609,0;-1.7395,.5033,0;3.4699,-1.498,0;2.1662,-3.748,0;3.7858,.5022,0;4.7666,-3.7542,0;.868,2.0137,0;-.4327,-.2506,0;1.4829,-2.4313,0;1.9834,-1.5655,0;.4343,-1.7477,0;

Duplicates DB08536

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.sdf

Formula	C₁₈H₁₄BrN₅
MW	380.25
InChIKey	IBUPHWYGVDAASU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.2389
PSA	55.11
MR	97.7107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.64386
PM7_Total_Energy_ev	-3550.71792
PM7_Electronic_Energy_ev	-26071.34314
PM7_Dipole_Debye	3.89443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	357.06
PM7_COSMO_Volue_cubic_ang	390.54
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.203496135959513
OPENEYE_Name	3-bromo-5-phenyl-~{N}-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
SMILES	c1ccc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br
Canonical_SMILES	Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1
InChI	1/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
InChI_3D	1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
AuxInfo	1/0/N:1,2,3,4,5,14,15,6,7,18,8,9,11,10,16,12,13,17,24,19,20,23,21,22/E:(2,3)(4,5)(8,9)(20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s8;d12;s13;;s10d14s15;d15;s11;s6d9;d7s9;d8;s13s17s21;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s18;s23;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;3.4703,-1.998,0;2.5997,-3.4989,0;3.2858,.5022,0;4.3348,-3.5021,0;-.8675,1.5033,0;2.5989,-2.4989,0;2.6938,1.3168,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;.868,-.4979,0;1.7332,-1.9984,0;4.3426,-2.4972,0;3.4634,-4.0029,0;2.6938,-.3126,0;1.736,-.0013,0;.8674,-1.4979,0;3.0028,2.2678,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-.4448,2.7609,0;-1.7395,.5033,0;3.4699,-1.498,0;2.1662,-3.748,0;3.7858,.5022,0;4.7666,-3.7542,0;.868,2.0137,0;-.4327,-.2506,0;1.4829,-2.4313,0;1.9834,-1.5655,0;.4343,-1.7477,0;
Duplicates	DB08536
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08536.sdf