CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193948_m2_s0_p7 (2536507)

Formula C₁₆H₃₇N₃O₂

MW 303.49

InChIKey FTDVBAULTXNRQH-FVEVQAKFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP -0.2221

PSA 109.19

MR 92.7874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.81862

PM7_Total_Energy_ev -3600.9751

PM7_Electronic_Energy_ev -27723.01516

PM7_Dipole_Debye 15.98228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.507

PM7_LUMO_Energy_ev -4.984

PM7_COSMO_Area_square_ang 388.29

PM7_COSMO_Volue_cubic_ang 427.75

PM7_Electron_Affinity_ev 4.984

PM7_Ionization_Energy_ev 13.507

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -9.2455

PM7_Electronigativity_ev 9.2455

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 10.029246773436583

OPENEYE_Name (3~{R})-3-azaniumyl-6-(10-azaniumyldecylammonio)hexanoate

SMILES C(=O)(CC(CCC[NH2+]CCCCCCCCCC[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]CCCCCCCCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]

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)/p+2/fC16H37N3O2/h17-19H/q+2

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)/p+3/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;/rC:;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-6.5,-11.2583,0;-5,-8.6603,0;-7,-12.1244,0;-4.5,-7.7942,0;-7.5,-12.9904,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-8,-13.8564,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-8.5,-14.7224,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-8.75,-15.1554,0;-2.299,-.9821,0;-3.433,-4.9462,0;

Duplicates CHEMBL5193948_m2_s0_p7;CHEMBL5222150_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.sdf

Formula	C₁₆H₃₇N₃O₂
MW	303.49
InChIKey	FTDVBAULTXNRQH-FVEVQAKFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	-0.2221
PSA	109.19
MR	92.7874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.81862
PM7_Total_Energy_ev	-3600.9751
PM7_Electronic_Energy_ev	-27723.01516
PM7_Dipole_Debye	15.98228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.507
PM7_LUMO_Energy_ev	-4.984
PM7_COSMO_Area_square_ang	388.29
PM7_COSMO_Volue_cubic_ang	427.75
PM7_Electron_Affinity_ev	4.984
PM7_Ionization_Energy_ev	13.507
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-9.2455
PM7_Electronigativity_ev	9.2455
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	10.029246773436583
OPENEYE_Name	(3~{R})-3-azaniumyl-6-(10-azaniumyldecylammonio)hexanoate
SMILES	C(=O)(CC(CCC[NH2+]CCCCCCCCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCCCCCC[NH2+]CCC[C@H](CC(=O)O)[NH3+]
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)/p+2/fC16H37N3O2/h17-19H/q+2
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)/p+3/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;s19;/rC:;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-6.5,-11.2583,0;-5,-8.6603,0;-7,-12.1244,0;-4.5,-7.7942,0;-7.5,-12.9904,0;-4,-6.9282,0;-2,-3.4641,0;-1.5,-2.5981,0;-8,-13.8564,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-8.5,-14.7224,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-8.75,-15.1554,0;-2.299,-.9821,0;-3.433,-4.9462,0;
Duplicates	CHEMBL5193948_m2_s0_p7;CHEMBL5222150_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193948_m2_s0_p7.sdf