CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101566_s0_p7 (1658)

Formula C₁₈H₄₂N₇O₃

MW 404.58

InChIKey JALZNCGPWNCLNN-SLNRTXCINA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 10

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.9

logP -0.8242

PSA 198.57

MR 113.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 377.90631

PM7_Total_Energy_ev -4945.28991

PM7_Electronic_Energy_ev -40174.12122

PM7_Dipole_Debye 39.34179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.834

PM7_LUMO_Energy_ev -7.945

PM7_COSMO_Area_square_ang 502.1

PM7_COSMO_Volue_cubic_ang 535.87

PM7_Electron_Affinity_ev 7.945

PM7_Ionization_Energy_ev 14.834

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -11.3895

PM7_Electronigativity_ev 11.3895

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 18.83012196980694

OPENEYE_Name 3-azaniumylpropyl-[4-[[(2~{S})-4-[6-(diaminomethyleneammonio)hexylamino]-2-hydroxy-4-oxo-butanoyl]amino]butyl]ammonium

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

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

InChI 1/C18H39N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,26H,1-14,19H2,(H,23,27)(H,24,28)(H4,20,21,25)/p+3/fC18H42N7O3/h19,22-25H,20-21H2/q+3

InChI_3D 1S/C18H40N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,25-26H,1-14,19-21H2,(H,23,27)(H,24,28)/p+2/t15-/m0/s1

AuxInfo 1/1/N:6,5,8,7,10,9,11,16,15,17,13,14,12,4,18,1,2,3,22,20,21,25,23,24,19,28,26,27/E:(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCN+NNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;s2s4;d3s12;s3;s3;s16;s1s13;s2s14;s15s17;d1;d2;s18;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;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s19;s22;s25;/rC:;-1.5,-2.5981,0;-8,0,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,-4.3301,0;-4,-5.1962,0;-6,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-3,-3.4641,0;-4.5,-6.0622,0;-6.5,-9.5263,0;-5.5,-7.7942,0;-1,-1.7321,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-7,-10.3923,0;-.5,.866,0;-2.5,-2.5981,0;-5,-6.9282,0;1,0,0;-1,-3.4641,0;-.134,-2.2321,0;-.933,-.616,0;-.067,-1.116,0;-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;-3.067,-4.5801,0;-3.933,-4.0801,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-5.567,-8.9103,0;-6.433,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-1.433,-1.4821,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-.25,1.299,0;-2.75,-2.1651,0;-5.433,-6.6782,0;-.134,-2.7321,0;-7.75,1.299,0;-7.25,-10.8253,0;-4.567,-7.1782,0;

Duplicates CHEMBL101566_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.sdf

Formula	C₁₈H₄₂N₇O₃
MW	404.58
InChIKey	JALZNCGPWNCLNN-SLNRTXCINA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	10
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.9
logP	-0.8242
PSA	198.57
MR	113.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	377.90631
PM7_Total_Energy_ev	-4945.28991
PM7_Electronic_Energy_ev	-40174.12122
PM7_Dipole_Debye	39.34179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.834
PM7_LUMO_Energy_ev	-7.945
PM7_COSMO_Area_square_ang	502.1
PM7_COSMO_Volue_cubic_ang	535.87
PM7_Electron_Affinity_ev	7.945
PM7_Ionization_Energy_ev	14.834
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-11.3895
PM7_Electronigativity_ev	11.3895
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	18.83012196980694
OPENEYE_Name	3-azaniumylpropyl-[4-[[(2~{S})-4-[6-(diaminomethyleneammonio)hexylamino]-2-hydroxy-4-oxo-butanoyl]amino]butyl]ammonium
SMILES	C(=O)(CC(C(=O)NCCCC[NH2+]CCC[NH3+])O)NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)[C@H](CC(=O)NCCCCCC[NH]=C(N)N)O
InChI	1/C18H39N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,26H,1-14,19H2,(H,23,27)(H,24,28)(H4,20,21,25)/p+3/fC18H42N7O3/h19,22-25H,20-21H2/q+3
InChI_3D	1S/C18H40N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,25-26H,1-14,19-21H2,(H,23,27)(H,24,28)/p+2/t15-/m0/s1
AuxInfo	1/1/N:6,5,8,7,10,9,11,16,15,17,13,14,12,4,18,1,2,3,22,20,21,25,23,24,19,28,26,27/E:(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCN+NNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;s2s4;d3s12;s3;s3;s16;s1s13;s2s14;s15s17;d1;d2;s18;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;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;s19;s22;s25;/rC:;-1.5,-2.5981,0;-8,0,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,-4.3301,0;-4,-5.1962,0;-6,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-3,-3.4641,0;-4.5,-6.0622,0;-6.5,-9.5263,0;-5.5,-7.7942,0;-1,-1.7321,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-7,-10.3923,0;-.5,.866,0;-2.5,-2.5981,0;-5,-6.9282,0;1,0,0;-1,-3.4641,0;-.134,-2.2321,0;-.933,-.616,0;-.067,-1.116,0;-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;-3.067,-4.5801,0;-3.933,-4.0801,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-5.567,-8.9103,0;-6.433,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-1.433,-1.4821,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-.25,1.299,0;-2.75,-2.1651,0;-5.433,-6.6782,0;-.134,-2.7321,0;-7.75,1.299,0;-7.25,-10.8253,0;-4.567,-7.1782,0;
Duplicates	CHEMBL101566_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p7.sdf