CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100046_p7 (48)

Formula C₁₈H₄₂N₇O₃

MW 404.58

InChIKey KWLYIKDNJZHQDA-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 9

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 400.69428

PM7_Total_Energy_ev -4944.46036

PM7_Electronic_Energy_ev -39216.27683

PM7_Dipole_Debye 47.04004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.134

PM7_LUMO_Energy_ev -8.094

PM7_COSMO_Area_square_ang 515.47

PM7_COSMO_Volue_cubic_ang 544.03

PM7_Electron_Affinity_ev 8.094

PM7_Ionization_Energy_ev 14.134

PM7_Energy_Gap_ev 6.04

PM7_Global_Hardness_ev 3.02

PM7_Global_Softness_ev 0.33112582781456956

PM7_Chemical_Potential_ev -11.114

PM7_Electronigativity_ev 11.114

PM7_Back_Donation_Energy_ev -0.755

PM7_Electrophilicity_ev 20.450496026490065

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

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

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

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

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

AuxInfo 1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27,28/E:(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d2s13;s2;s2;s17;s1s14;s15s18;s3s4s16;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:;-8,0,0;-.5,-2.5981,0;-.5,-4.3301,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-4,-3.4641,0;-3,-3.4641,0;-8,-3.4641,0;-6.5,.866,0;-1.5,.866,0;-5,-3.4641,0;-2,-3.4641,0;-9,-3.4641,0;-7,-3.4641,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-10,-3.4641,0;-.5,.866,0;-6,-3.4641,0;-1,-3.4641,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-4.0801,0;-.933,-4.5801,0;-.25,-4.7631,0;-.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;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-8,-2.9641,0;-8,-3.9641,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5,-3.9641,0;-5,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-9,-3.9641,0;-9,-2.9641,0;-7,-2.9641,0;-7,-3.9641,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-10,-3.9641,0;-10,-2.9641,0;-.25,1.299,0;-6,-3.9641,0;-7.75,1.299,0;-10.5,-3.4641,0;-6,-2.9641,0;

Duplicates CHEMBL100046_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.sdf

Formula	C₁₈H₄₂N₇O₃
MW	404.58
InChIKey	KWLYIKDNJZHQDA-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	9
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	400.69428
PM7_Total_Energy_ev	-4944.46036
PM7_Electronic_Energy_ev	-39216.27683
PM7_Dipole_Debye	47.04004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.134
PM7_LUMO_Energy_ev	-8.094
PM7_COSMO_Area_square_ang	515.47
PM7_COSMO_Volue_cubic_ang	544.03
PM7_Electron_Affinity_ev	8.094
PM7_Ionization_Energy_ev	14.134
PM7_Energy_Gap_ev	6.04
PM7_Global_Hardness_ev	3.02
PM7_Global_Softness_ev	0.33112582781456956
PM7_Chemical_Potential_ev	-11.114
PM7_Electronigativity_ev	11.114
PM7_Back_Donation_Energy_ev	-0.755
PM7_Electrophilicity_ev	20.450496026490065
OPENEYE_Name	3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethoxy]carbonyl-methyl-amino]butyl]ammonium
SMILES	C(=O)(COC(=O)N(C)CCCC[NH2+]CCC[NH3+])NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCN(C(=O)OCC(=O)NCCCCCC[NH]=C(N)N)C
InChI	1/C18H39N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/p+3/fC18H42N7O3/h19,22-24H,20-21H2/q+3
InChI_3D	1S/C18H40N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22,24H,2-15,19-21H2,1H3,(H,23,26)/p+2
AuxInfo	1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27,28/E:(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCN+NNN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d2s13;s2;s2;s17;s1s14;s15s18;s3s4s16;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:;-8,0,0;-.5,-2.5981,0;-.5,-4.3301,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-4,-3.4641,0;-3,-3.4641,0;-8,-3.4641,0;-6.5,.866,0;-1.5,.866,0;-5,-3.4641,0;-2,-3.4641,0;-9,-3.4641,0;-7,-3.4641,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-10,-3.4641,0;-.5,.866,0;-6,-3.4641,0;-1,-3.4641,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-4.0801,0;-.933,-4.5801,0;-.25,-4.7631,0;-.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;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-8,-2.9641,0;-8,-3.9641,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5,-3.9641,0;-5,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;-9,-3.9641,0;-9,-2.9641,0;-7,-2.9641,0;-7,-3.9641,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-10,-3.9641,0;-10,-2.9641,0;-.25,1.299,0;-6,-3.9641,0;-7.75,1.299,0;-10.5,-3.4641,0;-6,-2.9641,0;
Duplicates	CHEMBL100046_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p7.sdf