CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13548_s0_p0 (11304)

Formula C₁₇H₁₈Br₂N₄O₂

MW 470.16

InChIKey GMJFVGRUYJHMCO-JODGMDMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 5.2277

PSA 118.2

MR 106.489

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.52731

PM7_Total_Energy_ev -4109.43196

PM7_Electronic_Energy_ev -32579.60001

PM7_Dipole_Debye 7.02993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 352.2

PM7_COSMO_Volue_cubic_ang 443.95

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.7443157162726006

OPENEYE_Name 3-bromo-4-[3-(2-bromo-4-carbamimidoyl-phenoxy)propoxy]benzamidine

SMILES c1cc(c(cc1C(=N)N)Br)OCCCOc2ccc(cc2Br)C(=N)N

Canonical_SMILES Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N

InChI 1/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2

InChI_3D 1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

AuxInfo 1/1/N:15,1,2,3,4,16,17,5,6,7,8,11,12,9,10,13,14,24,25,18,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)/rA:43nCCCCCCCCCCCCCCCCCNNNNOOBrBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;;s15;s15;w13;w14;s13;s14;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;-6.9282,1.9901,0;-.8675,.4975,0;-6.0607,1.4926,0;.8675,1.5027,0;-7.7957,.4874,0;.8675,.4975,0;-7.7957,1.4926,0;-.8675,1.5027,0;-6.0607,.4874,0;0,2.0104,0;-6.9282,-.0203,0;1.7328,-.0038,0;-8.661,1.9938,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;1.7313,-1.0038,0;-9.5277,1.4951,0;2.5995,.495,0;-8.6595,2.9938,0;-1.735,2.0001,0;-5.1932,-.0101,0;0,3.0104,0;-6.9282,-1.0203,0;0,-.5,0;-6.9282,2.4901,0;-1.3001,.2469,0;-5.628,1.7432,0;1.3012,1.7514,0;-8.2294,.2387,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0774,.0602,0;-4.5799,.9248,0;2.164,-1.2544,0;-9.9604,1.7457,0;2.6003,.995,0;3.0322,.2444,0;-8.2262,3.2432,0;-9.0922,3.2445,0;

Duplicates DB13548_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.sdf

Formula	C₁₇H₁₈Br₂N₄O₂
MW	470.16
InChIKey	GMJFVGRUYJHMCO-JODGMDMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	5.2277
PSA	118.2
MR	106.489
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.52731
PM7_Total_Energy_ev	-4109.43196
PM7_Electronic_Energy_ev	-32579.60001
PM7_Dipole_Debye	7.02993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	352.2
PM7_COSMO_Volue_cubic_ang	443.95
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.7443157162726006
OPENEYE_Name	3-bromo-4-[3-(2-bromo-4-carbamimidoyl-phenoxy)propoxy]benzamidine
SMILES	c1cc(c(cc1C(=N)N)Br)OCCCOc2ccc(cc2Br)C(=N)N
Canonical_SMILES	Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N
InChI	1/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2
InChI_3D	1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
AuxInfo	1/1/N:15,1,2,3,4,16,17,5,6,7,8,11,12,9,10,13,14,24,25,18,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)/rA:43nCCCCCCCCCCCCCCCCCNNNNOOBrBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;;s15;s15;w13;w14;s13;s14;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:;-6.9282,1.9901,0;-.8675,.4975,0;-6.0607,1.4926,0;.8675,1.5027,0;-7.7957,.4874,0;.8675,.4975,0;-7.7957,1.4926,0;-.8675,1.5027,0;-6.0607,.4874,0;0,2.0104,0;-6.9282,-.0203,0;1.7328,-.0038,0;-8.661,1.9938,0;-3.4641,.995,0;-2.5995,1.4976,0;-4.3286,.4925,0;1.7313,-1.0038,0;-9.5277,1.4951,0;2.5995,.495,0;-8.6595,2.9938,0;-1.735,2.0001,0;-5.1932,-.0101,0;0,3.0104,0;-6.9282,-1.0203,0;0,-.5,0;-6.9282,2.4901,0;-1.3001,.2469,0;-5.628,1.7432,0;1.3012,1.7514,0;-8.2294,.2387,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-4.0774,.0602,0;-4.5799,.9248,0;2.164,-1.2544,0;-9.9604,1.7457,0;2.6003,.995,0;3.0322,.2444,0;-8.2262,3.2432,0;-9.0922,3.2445,0;
Duplicates	DB13548_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13548_s0_p0.sdf