CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01255_p7 (1482)

Formula C₁₅H₂₇N₃O

MW 265.4

InChIKey VOBHXZCDAVEXEY-FKSUQACWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 0.1474

PSA 84.38

MR 80.7959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.79326

PM7_Total_Energy_ev -3046.24635

PM7_Electronic_Energy_ev -23854.90578

PM7_Dipole_Debye 22.13618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.519

PM7_LUMO_Energy_ev -6.293

PM7_COSMO_Area_square_ang 310.98

PM7_COSMO_Volue_cubic_ang 372.29

PM7_Electron_Affinity_ev 6.293

PM7_Ionization_Energy_ev 14.519

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -10.406

PM7_Electronigativity_ev 10.406

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 13.163729151470946

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[[(1~{S})-1-methyl-2-phenyl-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C)NC(=O)C(CCCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)[NH3+]

InChI 1/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+2/fC15H27N3O/h16-18H/q+2

InChI_3D 1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+2/t12-,14-/m0/s1

AuxInfo 1/1/N:8,1,2,3,10,11,4,5,12,13,9,15,6,14,7,16,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s11;s7s12;s8s9;s13;s14;s7s15;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;0,3.0104,0;-2.5,6.8764,0;-2.5,7.8764,0;-2.5,5.8764,0;-2.5,8.8764,0;-2.5,4.8764,0;0,4.0104,0;-2.5,9.8764,0;-2.5,3.8764,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,6.8764,0;-2,6.8764,0;-2,7.8764,0;-3,7.8764,0;-3,5.8764,0;-2,5.8764,0;-2,8.8764,0;-3,8.8764,0;-3,4.8764,0;.5,4.0104,0;-2,9.8764,0;-3,9.8764,0;-3,3.8764,0;-2,3.8764,0;-1.25,3.5774,0;-2.5,10.3764,0;-2.5,3.3764,0;

Duplicates DB01255_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.sdf

Formula	C₁₅H₂₇N₃O
MW	265.4
InChIKey	VOBHXZCDAVEXEY-FKSUQACWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	0.1474
PSA	84.38
MR	80.7959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.79326
PM7_Total_Energy_ev	-3046.24635
PM7_Electronic_Energy_ev	-23854.90578
PM7_Dipole_Debye	22.13618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.519
PM7_LUMO_Energy_ev	-6.293
PM7_COSMO_Area_square_ang	310.98
PM7_COSMO_Volue_cubic_ang	372.29
PM7_Electron_Affinity_ev	6.293
PM7_Ionization_Energy_ev	14.519
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-10.406
PM7_Electronigativity_ev	10.406
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	13.163729151470946
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[[(1~{S})-1-methyl-2-phenyl-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C)NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)[NH3+]
InChI	1/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+2/fC15H27N3O/h16-18H/q+2
InChI_3D	1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+2/t12-,14-/m0/s1
AuxInfo	1/1/N:8,1,2,3,10,11,4,5,12,13,9,15,6,14,7,16,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s11;s7s12;s8s9;s13;s14;s7s15;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;0,3.0104,0;-2.5,6.8764,0;-2.5,7.8764,0;-2.5,5.8764,0;-2.5,8.8764,0;-2.5,4.8764,0;0,4.0104,0;-2.5,9.8764,0;-2.5,3.8764,0;-1,4.0104,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,6.8764,0;-2,6.8764,0;-2,7.8764,0;-3,7.8764,0;-3,5.8764,0;-2,5.8764,0;-2,8.8764,0;-3,8.8764,0;-3,4.8764,0;.5,4.0104,0;-2,9.8764,0;-3,9.8764,0;-3,3.8764,0;-2,3.8764,0;-1.25,3.5774,0;-2.5,10.3764,0;-2.5,3.3764,0;
Duplicates	DB01255_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p7.sdf