CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100990_p7 (1047)

Formula C₁₈H₄₂N₇O₃

MW 404.58

InChIKey NDJWYUMTMUNCBE-IKAACUJSNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.27

logP -0.0139

PSA 178.78

MR 114.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 381.63796

PM7_Total_Energy_ev -4944.97246

PM7_Electronic_Energy_ev -43687.34514

PM7_Dipole_Debye 18.9086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.772

PM7_LUMO_Energy_ev -7.779

PM7_COSMO_Area_square_ang 471.51

PM7_COSMO_Volue_cubic_ang 544.85

PM7_Electron_Affinity_ev 7.779

PM7_Ionization_Energy_ev 15.772

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -11.7755

PM7_Electronigativity_ev 11.7755

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 17.34797951332416

OPENEYE_Name 3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexyl-methyl-amino]-2-oxo-ethoxy]carbonylamino]butyl]ammonium

SMILES C(=O)(COC(=O)NCCCC[NH2+]CCC[NH3+])N(C)CCCCCC[NH+]=C(N)N

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)OCC(=O)N(CCCCCC[NH]=C(N)N)C

InChI 1/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)/p+3/fC18H42N7O3/h19,22-24H,20-21H2/q+3

InChI_3D 1S/C18H40N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22-23H,2-15,19-21H2,1H3,(H,24,27)/p+2

AuxInfo 1/1/N:4,6,7,8,11,10,9,12,17,15,18,13,14,16,5,1,2,3,22,20,21,24,19,23,25,26,27,28/E:(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s10;s11;s9;s12;s12;d2s13;s2;s2;s17;s3s14;s15s18;s1s4s16;d1;d3;s3s5;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:;2.5,7.7942,0;-.5,-2.5981,0;-1.5,.866,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;0,-5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;2.5,6.0622,0;-.5,-4.3301,0;1,-6.9282,0;0,1.7321,0;3,-10.3923,0;2,-8.6603,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;3.5,-11.2583,0;-1,-3.4641,0;1.5,-7.7942,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.067,-1.116,0;-.933,-.616,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;2.067,-9.7763,0;2.933,-9.2763,0;2.933,5.8122,0;2.067,6.3122,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.433,-10.1423,0;2.567,-10.6423,0;1.567,-8.9103,0;2.433,-8.4103,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;3.933,-11.0083,0;3.067,-11.5083,0;-1.5,-3.4641,0;1.933,-7.5442,0;3.5,6.9282,0;3.75,-11.6913,0;1.067,-8.0442,0;

Duplicates CHEMBL100990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.sdf

Formula	C₁₈H₄₂N₇O₃
MW	404.58
InChIKey	NDJWYUMTMUNCBE-IKAACUJSNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.27
logP	-0.0139
PSA	178.78
MR	114.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	381.63796
PM7_Total_Energy_ev	-4944.97246
PM7_Electronic_Energy_ev	-43687.34514
PM7_Dipole_Debye	18.9086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.772
PM7_LUMO_Energy_ev	-7.779
PM7_COSMO_Area_square_ang	471.51
PM7_COSMO_Volue_cubic_ang	544.85
PM7_Electron_Affinity_ev	7.779
PM7_Ionization_Energy_ev	15.772
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-11.7755
PM7_Electronigativity_ev	11.7755
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	17.34797951332416
OPENEYE_Name	3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexyl-methyl-amino]-2-oxo-ethoxy]carbonylamino]butyl]ammonium
SMILES	C(=O)(COC(=O)NCCCC[NH2+]CCC[NH3+])N(C)CCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)OCC(=O)N(CCCCCC[NH]=C(N)N)C
InChI	1/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)/p+3/fC18H42N7O3/h19,22-24H,20-21H2/q+3
InChI_3D	1S/C18H40N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22-23H,2-15,19-21H2,1H3,(H,24,27)/p+2
AuxInfo	1/1/N:4,6,7,8,11,10,9,12,17,15,18,13,14,16,5,1,2,3,22,20,21,24,19,23,25,26,27,28/E:(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s10;s11;s9;s12;s12;d2s13;s2;s2;s17;s3s14;s15s18;s1s4s16;d1;d3;s3s5;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:;2.5,7.7942,0;-.5,-2.5981,0;-1.5,.866,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;0,-5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;2.5,6.0622,0;-.5,-4.3301,0;1,-6.9282,0;0,1.7321,0;3,-10.3923,0;2,-8.6603,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;3.5,-11.2583,0;-1,-3.4641,0;1.5,-7.7942,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.067,-1.116,0;-.933,-.616,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;2.067,-9.7763,0;2.933,-9.2763,0;2.933,5.8122,0;2.067,6.3122,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.433,-10.1423,0;2.567,-10.6423,0;1.567,-8.9103,0;2.433,-8.4103,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;3.933,-11.0083,0;3.067,-11.5083,0;-1.5,-3.4641,0;1.933,-7.5442,0;3.5,6.9282,0;3.75,-11.6913,0;1.067,-8.0442,0;
Duplicates	CHEMBL100990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p7.sdf