CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107252_s0_p7 (7724)

Formula C₁₇H₄₁N₃

MW 287.53

InChIKey JMXMGHOAUTYHNZ-VZFCTSAONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 2.5204

PSA 70.27

MR 94.5649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.25982

PM7_Total_Energy_ev -3186.46166

PM7_Electronic_Energy_ev -24131.29398

PM7_Dipole_Debye 58.23469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.233

PM7_LUMO_Energy_ev -6.279

PM7_COSMO_Area_square_ang 423.87

PM7_COSMO_Volue_cubic_ang 437.96

PM7_Electron_Affinity_ev 6.279

PM7_Ionization_Energy_ev 13.233

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -9.756

PM7_Electronigativity_ev 9.756

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 13.687019844693701

OPENEYE_Name [(2~{S})-2-amino-5-azaniumyl-pentyl]-dodecyl-ammonium

SMILES CCCCCCCCCCCC[NH2+]CC(CCC[NH3+])N

Canonical_SMILES CCCCCCCCCCCC[NH2+]C[C@H](CCC[NH3+])N

InChI 1/C17H39N3/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-17(19)13-12-14-18/h17,20H,2-16,18-19H2,1H3/p+2/fC17H41N3/h18,20H/q+2

InChI_3D 1S/C17H39N3/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-17(19)13-12-14-18/h17,20H,2-16,18-19H2,1H3/p+2/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/F:m/rA:61cCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s12;s12;s11;;s13s16;s14;s17;s15s16;s1;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;s18;s18;s19;s19;s20;s18;s20;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-7,9,0;-6,9,0;-8,9,0;-2,9,0;-4,9,0;-5,9,0;-9,9,0;-5,8,0;-3,9,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,9.5,0;-1,8.5,0;-7,9.5,0;-7,8.5,0;-6,8.5,0;-6,9.5,0;-8,9.5,0;-8,8.5,0;-2,9.5,0;-2,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-9,9.5,0;-9,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-9.5,9,0;-3,8.5,0;

Duplicates CHEMBL107252_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.sdf

Formula	C₁₇H₄₁N₃
MW	287.53
InChIKey	JMXMGHOAUTYHNZ-VZFCTSAONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	2.5204
PSA	70.27
MR	94.5649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.25982
PM7_Total_Energy_ev	-3186.46166
PM7_Electronic_Energy_ev	-24131.29398
PM7_Dipole_Debye	58.23469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.233
PM7_LUMO_Energy_ev	-6.279
PM7_COSMO_Area_square_ang	423.87
PM7_COSMO_Volue_cubic_ang	437.96
PM7_Electron_Affinity_ev	6.279
PM7_Ionization_Energy_ev	13.233
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-9.756
PM7_Electronigativity_ev	9.756
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	13.687019844693701
OPENEYE_Name	[(2~{S})-2-amino-5-azaniumyl-pentyl]-dodecyl-ammonium
SMILES	CCCCCCCCCCCC[NH2+]CC(CCC[NH3+])N
Canonical_SMILES	CCCCCCCCCCCC[NH2+]C[C@H](CCC[NH3+])N
InChI	1/C17H39N3/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-17(19)13-12-14-18/h17,20H,2-16,18-19H2,1H3/p+2/fC17H41N3/h18,20H/q+2
InChI_3D	1S/C17H39N3/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-17(19)13-12-14-18/h17,20H,2-16,18-19H2,1H3/p+2/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/F:m/rA:61cCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s12;s12;s11;;s13s16;s14;s17;s15s16;s1;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;s18;s18;s19;s19;s20;s18;s20;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-7,9,0;-6,9,0;-8,9,0;-2,9,0;-4,9,0;-5,9,0;-9,9,0;-5,8,0;-3,9,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,9.5,0;-1,8.5,0;-7,9.5,0;-7,8.5,0;-6,8.5,0;-6,9.5,0;-8,9.5,0;-8,8.5,0;-2,9.5,0;-2,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-9,9.5,0;-9,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-9.5,9,0;-3,8.5,0;
Duplicates	CHEMBL107252_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107252_s0_p7.sdf