CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04007_p7 (4303)

Formula C₁₄H₂₂BrN₅O₂

MW 372.26

InChIKey MPXYCOHVHSXSDC-GBEIWADJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.4688

PSA 121.44

MR 101.465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 392.35543

PM7_Total_Energy_ev -3741.53452

PM7_Electronic_Energy_ev -29337.24156

PM7_Dipole_Debye 40.30819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.998

PM7_LUMO_Energy_ev -8.911

PM7_COSMO_Area_square_ang 331.57

PM7_COSMO_Volue_cubic_ang 392.57

PM7_Electron_Affinity_ev 8.911

PM7_Ionization_Energy_ev 12.998

PM7_Energy_Gap_ev 4.087

PM7_Global_Hardness_ev 2.0435

PM7_Global_Softness_ev 0.48935649620748717

PM7_Chemical_Potential_ev -10.9545

PM7_Electronigativity_ev 10.9545

PM7_Back_Donation_Energy_ev -0.510875

PM7_Electrophilicity_ev 29.361651639344263

OPENEYE_Name 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-3,5-diium-2,4-diamine

SMILES c1cc(ccc1OCCCON2C(=[NH+]C(=[NH+]C2(C)C)N)N)Br

Canonical_SMILES NC1=[NH]C(N(C(=[NH]1)N)OCCCOc1ccc(cc1)Br)(C)C

InChI 1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)/p+2/fC14H22BrN5O2/h18-19H,16-17H2/q+2

InChI_3D 1S/C14H22BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7,18-19H,3,8-9,16-17H2,1-2H3

AuxInfo 1/1/N:10,11,12,3,4,1,2,13,14,6,5,7,8,9,22,18,19,16,15,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+N+NNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s5s13;s14s17;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;s15;s16;/rC:2.3782,-7.3812,0;1.5129,-5.8774,0;1.5069,-7.8825,0;.6416,-6.3787,0;2.3767,-6.3811,0;.6342,-7.3838,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;3.4578,-.3073,0;3.2464,-3.8824,0;3.2449,-4.8824,0;3.2478,-2.8824,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.2435,-5.8824,0;3.2493,-1.8824,0;-.2325,-7.8826,0;2.8112,-7.6312,0;1.5143,-5.3774,0;1.5077,-8.3825,0;.2097,-6.1268,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;3.5456,.185,0;3.37,-.7995,0;3.95,-.3951,0;2.7464,-3.8817,0;3.7464,-3.8831,0;3.7449,-4.8831,0;2.7449,-4.8817,0;2.7478,-2.8817,0;3.7478,-2.8831,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;

Duplicates DB04007_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.sdf

Formula	C₁₄H₂₂BrN₅O₂
MW	372.26
InChIKey	MPXYCOHVHSXSDC-GBEIWADJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.4688
PSA	121.44
MR	101.465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	392.35543
PM7_Total_Energy_ev	-3741.53452
PM7_Electronic_Energy_ev	-29337.24156
PM7_Dipole_Debye	40.30819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.998
PM7_LUMO_Energy_ev	-8.911
PM7_COSMO_Area_square_ang	331.57
PM7_COSMO_Volue_cubic_ang	392.57
PM7_Electron_Affinity_ev	8.911
PM7_Ionization_Energy_ev	12.998
PM7_Energy_Gap_ev	4.087
PM7_Global_Hardness_ev	2.0435
PM7_Global_Softness_ev	0.48935649620748717
PM7_Chemical_Potential_ev	-10.9545
PM7_Electronigativity_ev	10.9545
PM7_Back_Donation_Energy_ev	-0.510875
PM7_Electrophilicity_ev	29.361651639344263
OPENEYE_Name	1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-3,5-diium-2,4-diamine
SMILES	c1cc(ccc1OCCCON2C(=[NH+]C(=[NH+]C2(C)C)N)N)Br
Canonical_SMILES	NC1=[NH]C(N(C(=[NH]1)N)OCCCOc1ccc(cc1)Br)(C)C
InChI	1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)/p+2/fC14H22BrN5O2/h18-19H,16-17H2/q+2
InChI_3D	1S/C14H22BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7,18-19H,3,8-9,16-17H2,1-2H3
AuxInfo	1/1/N:10,11,12,3,4,1,2,13,14,6,5,7,8,9,22,18,19,16,15,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+N+NNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s5s13;s14s17;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;s15;s16;/rC:2.3782,-7.3812,0;1.5129,-5.8774,0;1.5069,-7.8825,0;.6416,-6.3787,0;2.3767,-6.3811,0;.6342,-7.3838,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;3.4578,-.3073,0;3.2464,-3.8824,0;3.2449,-4.8824,0;3.2478,-2.8824,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.2435,-5.8824,0;3.2493,-1.8824,0;-.2325,-7.8826,0;2.8112,-7.6312,0;1.5143,-5.3774,0;1.5077,-8.3825,0;.2097,-6.1268,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;3.5456,.185,0;3.37,-.7995,0;3.95,-.3951,0;2.7464,-3.8817,0;3.7464,-3.8831,0;3.7449,-4.8831,0;2.7449,-4.8817,0;2.7478,-2.8817,0;3.7478,-2.8831,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;
Duplicates	DB04007_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04007_p7.sdf