CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100024_p7 (24)

Formula C₁₈H₄₂N₇O₂

MW 388.58

InChIKey PMTUBGWVDQXVMX-YLSSGGGMNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.16

logP -0.2338

PSA 169.55

MR 112.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 419.27827

PM7_Total_Energy_ev -4649.88787

PM7_Electronic_Energy_ev -40756.41996

PM7_Dipole_Debye 9.78917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.923

PM7_LUMO_Energy_ev -7.876

PM7_COSMO_Area_square_ang 463.28

PM7_COSMO_Volue_cubic_ang 529.52

PM7_Electron_Affinity_ev 7.876

PM7_Ionization_Energy_ev 15.923

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -11.8995

PM7_Electronigativity_ev 11.8995

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 17.596383776562693

OPENEYE_Name 3-azaniumylpropyl-[4-[[3-[6-(diaminomethyleneammonio)hexylamino]-3-oxo-propanoyl]-methyl-amino]butyl]ammonium

SMILES C(=O)(CC(=O)N(C)CCCC[NH2+]CCC[NH3+])NCCCCCC[NH+]=C(N)N

Canonical_SMILES [NH3+]CCC[NH2+]CCCCN(C(=O)CC(=O)NCCCCCC[NH]=C(N)N)C

InChI 1/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/p+3/fC18H42N7O2/h19,22-24H,20-21H2/q+3

InChI_3D 1S/C18H40N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22,24H,2-15,19-21H2,1H3,(H,23,26)/p+2

AuxInfo 1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27/E:(20,21)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d3s13;s3;s3;s17;s1s14;s15s18;s2s4s16;d1;d2;s4;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;s18;s20;s20;s21;s21;s22;s22;s23;s24;s19;s22;s24;/rC:;-1,-1.7321,0;-8,0,0;-1,-3.4641,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;2.5,-2.5981,0;1.5,-2.5981,0;6.5,-2.5981,0;-6.5,.866,0;-1.5,.866,0;3.5,-2.5981,0;.5,-2.5981,0;7.5,-2.5981,0;5.5,-2.5981,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;8.5,-2.5981,0;-.5,.866,0;4.5,-2.5981,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-1.433,-3.2141,0;-1.25,-3.8971,0;-.567,-3.7141,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;2.5,-3.0981,0;2.5,-2.0981,0;1.5,-2.0981,0;1.5,-3.0981,0;6.5,-2.0981,0;6.5,-3.0981,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;3.5,-3.0981,0;3.5,-2.0981,0;.5,-2.0981,0;.5,-3.0981,0;7.5,-3.0981,0;7.5,-2.0981,0;5.5,-2.0981,0;5.5,-3.0981,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;8.5,-3.0981,0;8.5,-2.0981,0;-.25,1.299,0;4.5,-3.0981,0;-7.75,1.299,0;9,-2.5981,0;4.5,-2.0981,0;

Duplicates CHEMBL100024_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.sdf

Formula	C₁₈H₄₂N₇O₂
MW	388.58
InChIKey	PMTUBGWVDQXVMX-YLSSGGGMNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.16
logP	-0.2338
PSA	169.55
MR	112.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	419.27827
PM7_Total_Energy_ev	-4649.88787
PM7_Electronic_Energy_ev	-40756.41996
PM7_Dipole_Debye	9.78917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.923
PM7_LUMO_Energy_ev	-7.876
PM7_COSMO_Area_square_ang	463.28
PM7_COSMO_Volue_cubic_ang	529.52
PM7_Electron_Affinity_ev	7.876
PM7_Ionization_Energy_ev	15.923
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-11.8995
PM7_Electronigativity_ev	11.8995
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	17.596383776562693
OPENEYE_Name	3-azaniumylpropyl-[4-[[3-[6-(diaminomethyleneammonio)hexylamino]-3-oxo-propanoyl]-methyl-amino]butyl]ammonium
SMILES	C(=O)(CC(=O)N(C)CCCC[NH2+]CCC[NH3+])NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCN(C(=O)CC(=O)NCCCCCC[NH]=C(N)N)C
InChI	1/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/p+3/fC18H42N7O2/h19,22-24H,20-21H2/q+3
InChI_3D	1S/C18H40N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22,24H,2-15,19-21H2,1H3,(H,23,26)/p+2
AuxInfo	1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27/E:(20,21)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d3s13;s3;s3;s17;s1s14;s15s18;s2s4s16;d1;d2;s4;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;s18;s20;s20;s21;s21;s22;s22;s23;s24;s19;s22;s24;/rC:;-1,-1.7321,0;-8,0,0;-1,-3.4641,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;2.5,-2.5981,0;1.5,-2.5981,0;6.5,-2.5981,0;-6.5,.866,0;-1.5,.866,0;3.5,-2.5981,0;.5,-2.5981,0;7.5,-2.5981,0;5.5,-2.5981,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;8.5,-2.5981,0;-.5,.866,0;4.5,-2.5981,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-1.433,-3.2141,0;-1.25,-3.8971,0;-.567,-3.7141,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;2.5,-3.0981,0;2.5,-2.0981,0;1.5,-2.0981,0;1.5,-3.0981,0;6.5,-2.0981,0;6.5,-3.0981,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;3.5,-3.0981,0;3.5,-2.0981,0;.5,-2.0981,0;.5,-3.0981,0;7.5,-3.0981,0;7.5,-2.0981,0;5.5,-2.0981,0;5.5,-3.0981,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;8.5,-3.0981,0;8.5,-2.0981,0;-.25,1.299,0;4.5,-3.0981,0;-7.75,1.299,0;9,-2.5981,0;4.5,-2.0981,0;
Duplicates	CHEMBL100024_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p7.sdf