CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04721 (5049)

Formula C₁₀H₇Br₄N₃

MW 488.8

InChIKey QHCZROILDUNGRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.6011

PSA 21.06

MR 86.823

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.17933

PM7_Total_Energy_ev -2768.97599

PM7_Electronic_Energy_ev -17584.74013

PM7_Dipole_Debye 7.95312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 284.16

PM7_COSMO_Volue_cubic_ang 320.77

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 3.068232103054936

OPENEYE_Name (3~{R})-5,6,7,8-tetrabromo-3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazole

SMILES c12c(c(c(c(c1Br)Br)Br)Br)n3c(n2)N(CC3)C

Canonical_SMILES Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br

InChI 1/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

InChI_3D 1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

AuxInfo 1/0/N:10,9,8,5,6,3,4,1,2,7,16,17,14,15,11,13,12/rA:24nCCCCCCCCCCNNNBrBrBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s1d7;s2s7s8;s7s9s10;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s10;/rC:1.7415,-.0079,0;1.7426,.9967,0;.8635,-.5043,0;.8736,1.5067,0;;.0051,1.0055,0;3.2908,.4981,0;3.2838,2.1191,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;2.6984,1.3061,0;4.2422,.8118,0;.8565,-1.5043,0;.8773,2.5067,0;-.8685,-.4956,0;-.8596,1.5078,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;5.3459,.6333,0;5.4595,-.0646,0;4.7616,-.1783,0;

Duplicates DB04721

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.sdf

Formula	C₁₀H₇Br₄N₃
MW	488.8
InChIKey	QHCZROILDUNGRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.6011
PSA	21.06
MR	86.823
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.17933
PM7_Total_Energy_ev	-2768.97599
PM7_Electronic_Energy_ev	-17584.74013
PM7_Dipole_Debye	7.95312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	284.16
PM7_COSMO_Volue_cubic_ang	320.77
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	3.068232103054936
OPENEYE_Name	(3~{R})-5,6,7,8-tetrabromo-3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazole
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)n3c(n2)N(CC3)C
Canonical_SMILES	Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br
InChI	1/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
InChI_3D	1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
AuxInfo	1/0/N:10,9,8,5,6,3,4,1,2,7,16,17,14,15,11,13,12/rA:24nCCCCCCCCCCNNNBrBrBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s1d7;s2s7s8;s7s9s10;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s10;/rC:1.7415,-.0079,0;1.7426,.9967,0;.8635,-.5043,0;.8736,1.5067,0;;.0051,1.0055,0;3.2908,.4981,0;3.2838,2.1191,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;2.6984,1.3061,0;4.2422,.8118,0;.8565,-1.5043,0;.8773,2.5067,0;-.8685,-.4956,0;-.8596,1.5078,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;5.3459,.6333,0;5.4595,-.0646,0;4.7616,-.1783,0;
Duplicates	DB04721
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04721.sdf