CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01087_s0_p0 (1270)

Formula C₁₅H₂₁N₃O

MW 259.35

InChIKey INDBQLZJXZLFIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.556

PSA 60.17

MR 79.4761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.2519

PM7_Total_Energy_ev -2979.4655

PM7_Electronic_Energy_ev -21433.98469

PM7_Dipole_Debye 2.55439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 309.57

PM7_COSMO_Volue_cubic_ang 335.35

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.5134628569457855

OPENEYE_Name (4~{R})-~{N}4-(6-methoxy-8-quinolyl)pentane-1,4-diamine

SMILES c1cc2cc(cc(c2nc1)NC(C)CCCN)OC

Canonical_SMILES NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C

InChI 1/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

InChI_3D 1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:10,11,12,1,13,2,14,5,3,4,15,6,9,8,7,17,16,18,19/rA:40cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s6;s4d7;s3d4;;;;s12;s12;s10s13;d5s7;s14;s8s15;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;-.8614,3.5185,0;-.8638,-1.5013,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,3.9515,0;-1.1114,3.0855,0;-1.2944,3.7685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.5047,6.4826,0;1.7547,6.9156,0;1.3037,2.7685,0;

Duplicates DB01087_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.sdf

Formula	C₁₅H₂₁N₃O
MW	259.35
InChIKey	INDBQLZJXZLFIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.556
PSA	60.17
MR	79.4761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.2519
PM7_Total_Energy_ev	-2979.4655
PM7_Electronic_Energy_ev	-21433.98469
PM7_Dipole_Debye	2.55439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	309.57
PM7_COSMO_Volue_cubic_ang	335.35
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.5134628569457855
OPENEYE_Name	(4~{R})-~{N}4-(6-methoxy-8-quinolyl)pentane-1,4-diamine
SMILES	c1cc2cc(cc(c2nc1)NC(C)CCCN)OC
Canonical_SMILES	NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C
InChI	1/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
InChI_3D	1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:10,11,12,1,13,2,14,5,3,4,15,6,9,8,7,17,16,18,19/rA:40cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s6;s4d7;s3d4;;;;s12;s12;s10s13;d5s7;s14;s8s15;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;-.8614,3.5185,0;-.8638,-1.5013,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,3.9515,0;-1.1114,3.0855,0;-1.2944,3.7685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.5047,6.4826,0;1.7547,6.9156,0;1.3037,2.7685,0;
Duplicates	DB01087_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01087_s0_p0.sdf