CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193948_m2_s0_p0 (2536506)

Formula C₁₆H₃₅N₃O₂

MW 301.47

InChIKey FTDVBAULTXNRQH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 4.0292

PSA 101.37

MR 89.0143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.86207

PM7_Total_Energy_ev -3588.51999

PM7_Electronic_Energy_ev -25079.50407

PM7_Dipole_Debye 3.13115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 411.06

PM7_COSMO_Volue_cubic_ang 428.48

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -4.1615

PM7_Electronigativity_ev 4.1615

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 1.823147936624908

OPENEYE_Name (3~{R})-3-amino-6-(10-aminodecylamino)hexanoic acid

SMILES C(=O)(CC(CCCNCCCCCCCCCCN)N)O

Canonical_SMILES NCCCCCCCCCCNCCC[C@H](CC(=O)O)N

InChI 1/C16H35N3O2/c17-11-7-5-3-1-2-4-6-8-12-19-13-9-10-15(18)14-16(20)21/h15,19H,1-14,17-18H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H35N3O2/c17-11-7-5-3-1-2-4-6-8-12-19-13-9-10-15(18)14-16(20)21/h15,19H,1-14,17-18H2,(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,2,16,1,17,18,19,20,21/E:(20,21)/F:3,4,5,6,7,8,9,10,11,12,13,14,15,2,16,1,17,18,19,21,20/rA:56cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;;s11;s9;s10;s11;s2s12;s13;s16;s14s15;d1;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;s17;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-9,-5.1962,0;-8,-5.1962,0;-10,-5.1962,0;-7,-5.1962,0;-11,-5.1962,0;-6,-5.1962,0;-12,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-13,-5.1962,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-14,-5.1962,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-9,-5.6962,0;-9,-4.6962,0;-8,-4.6962,0;-8,-5.6962,0;-10,-5.6962,0;-10,-4.6962,0;-7,-4.6962,0;-7,-5.6962,0;-11,-5.6962,0;-11,-4.6962,0;-6,-4.6962,0;-6,-5.6962,0;-12,-5.6962,0;-12,-4.6962,0;-5,-4.6962,0;-5,-5.6962,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-13,-5.6962,0;-13,-4.6962,0;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-14.25,-5.6292,0;-14.25,-4.7631,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;

Duplicates CHEMBL5193948_m2_s0_p0;CHEMBL5222150_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.sdf

Formula	C₁₆H₃₅N₃O₂
MW	301.47
InChIKey	FTDVBAULTXNRQH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	4.0292
PSA	101.37
MR	89.0143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.86207
PM7_Total_Energy_ev	-3588.51999
PM7_Electronic_Energy_ev	-25079.50407
PM7_Dipole_Debye	3.13115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	411.06
PM7_COSMO_Volue_cubic_ang	428.48
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-4.1615
PM7_Electronigativity_ev	4.1615
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	1.823147936624908
OPENEYE_Name	(3~{R})-3-amino-6-(10-aminodecylamino)hexanoic acid
SMILES	C(=O)(CC(CCCNCCCCCCCCCCN)N)O
Canonical_SMILES	NCCCCCCCCCCNCCC[C@H](CC(=O)O)N
InChI	1/C16H35N3O2/c17-11-7-5-3-1-2-4-6-8-12-19-13-9-10-15(18)14-16(20)21/h15,19H,1-14,17-18H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H35N3O2/c17-11-7-5-3-1-2-4-6-8-12-19-13-9-10-15(18)14-16(20)21/h15,19H,1-14,17-18H2,(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,2,16,1,17,18,19,20,21/E:(20,21)/F:3,4,5,6,7,8,9,10,11,12,13,14,15,2,16,1,17,18,19,21,20/rA:56cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;;s11;s9;s10;s11;s2s12;s13;s16;s14s15;d1;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;s17;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-9,-5.1962,0;-8,-5.1962,0;-10,-5.1962,0;-7,-5.1962,0;-11,-5.1962,0;-6,-5.1962,0;-12,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-13,-5.1962,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-14,-5.1962,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-9,-5.6962,0;-9,-4.6962,0;-8,-4.6962,0;-8,-5.6962,0;-10,-5.6962,0;-10,-4.6962,0;-7,-4.6962,0;-7,-5.6962,0;-11,-5.6962,0;-11,-4.6962,0;-6,-4.6962,0;-6,-5.6962,0;-12,-5.6962,0;-12,-4.6962,0;-5,-4.6962,0;-5,-5.6962,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-13,-5.6962,0;-13,-4.6962,0;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-14.25,-5.6292,0;-14.25,-4.7631,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;
Duplicates	CHEMBL5193948_m2_s0_p0;CHEMBL5222150_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p0.sdf