CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191840_p0 (105583)

Formula C₁₅H₃₇N₅

MW 287.49

InChIKey ITSJFETYKWFREV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.9766

PSA 88.13

MR 88.0389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.80638

PM7_Total_Energy_ev -3273.19493

PM7_Electronic_Energy_ev -23132.31145

PM7_Dipole_Debye 2.20824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 2.849

PM7_COSMO_Area_square_ang 415.14

PM7_COSMO_Volue_cubic_ang 420.62

PM7_Electron_Affinity_ev -2.849

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 11.882

PM7_Global_Hardness_ev 5.941

PM7_Global_Softness_ev 0.168321831341525

PM7_Chemical_Potential_ev -3.092

PM7_Electronigativity_ev 3.092

PM7_Back_Donation_Energy_ev -1.48525

PM7_Electrophilicity_ev 0.8046174044773607

OPENEYE_Name ~{N}'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine

SMILES C(CCNCCCCNCCCNCCCCN)CN

Canonical_SMILES NCCCCNCCCNCCCCNCCCCN

InChI 1/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2

InChI_3D 1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18,19,20/rA:57nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s3;s5;s4;s6;s7;s7;s8;s9;s10s11;s12s14;s13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;5,10.3923,0;1,0,0;4.5,9.5263,0;4,1.7321,0;4.5,2.5981,0;4.5,6.0622,0;-1,0,0;5.5,11.2583,0;2,0,0;3.5,.866,0;4,8.6603,0;5,3.4641,0;4,6.9282,0;5,5.1962,0;-2,0,0;6,12.1244,0;3,0,0;3.5,7.7942,0;5.5,4.3301,0;0,-.5,0;0,.5,0;4.567,10.6423,0;5.433,10.1423,0;1,.5,0;1,-.5,0;4.933,9.2763,0;4.067,9.7763,0;4.433,1.4821,0;3.567,1.9821,0;4.067,2.8481,0;4.933,2.3481,0;4.933,6.3122,0;4.067,5.8122,0;-1,-.5,0;-1,.5,0;5.067,11.5083,0;5.933,11.0083,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;4.433,8.4103,0;3.567,8.9103,0;4.567,3.7141,0;5.433,3.2141,0;3.567,6.6782,0;4.433,7.1782,0;5.433,5.4462,0;4.567,4.9462,0;-2.25,-.433,0;-2.25,.433,0;5.75,12.5574,0;6.5,12.1244,0;3.25,-.433,0;3,7.7942,0;6,4.3301,0;

Duplicates ChEBI191840_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.sdf

Formula	C₁₅H₃₇N₅
MW	287.49
InChIKey	ITSJFETYKWFREV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.9766
PSA	88.13
MR	88.0389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.80638
PM7_Total_Energy_ev	-3273.19493
PM7_Electronic_Energy_ev	-23132.31145
PM7_Dipole_Debye	2.20824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	2.849
PM7_COSMO_Area_square_ang	415.14
PM7_COSMO_Volue_cubic_ang	420.62
PM7_Electron_Affinity_ev	-2.849
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	11.882
PM7_Global_Hardness_ev	5.941
PM7_Global_Softness_ev	0.168321831341525
PM7_Chemical_Potential_ev	-3.092
PM7_Electronigativity_ev	3.092
PM7_Back_Donation_Energy_ev	-1.48525
PM7_Electrophilicity_ev	0.8046174044773607
OPENEYE_Name	~{N}'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine
SMILES	C(CCNCCCCNCCCNCCCCN)CN
Canonical_SMILES	NCCCCNCCCNCCCCNCCCCN
InChI	1/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2
InChI_3D	1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18,19,20/rA:57nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s3;s5;s4;s6;s7;s7;s8;s9;s10s11;s12s14;s13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;5,10.3923,0;1,0,0;4.5,9.5263,0;4,1.7321,0;4.5,2.5981,0;4.5,6.0622,0;-1,0,0;5.5,11.2583,0;2,0,0;3.5,.866,0;4,8.6603,0;5,3.4641,0;4,6.9282,0;5,5.1962,0;-2,0,0;6,12.1244,0;3,0,0;3.5,7.7942,0;5.5,4.3301,0;0,-.5,0;0,.5,0;4.567,10.6423,0;5.433,10.1423,0;1,.5,0;1,-.5,0;4.933,9.2763,0;4.067,9.7763,0;4.433,1.4821,0;3.567,1.9821,0;4.067,2.8481,0;4.933,2.3481,0;4.933,6.3122,0;4.067,5.8122,0;-1,-.5,0;-1,.5,0;5.067,11.5083,0;5.933,11.0083,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;4.433,8.4103,0;3.567,8.9103,0;4.567,3.7141,0;5.433,3.2141,0;3.567,6.6782,0;4.433,7.1782,0;5.433,5.4462,0;4.567,4.9462,0;-2.25,-.433,0;-2.25,.433,0;5.75,12.5574,0;6.5,12.1244,0;3.25,-.433,0;3,7.7942,0;6,4.3301,0;
Duplicates	ChEBI191840_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p0.sdf