CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100761_p0_t0 (803)

Formula C₁₃H₂₈N₈O₄

MW 360.42

InChIKey IBZDYDRXYTXAPL-JKHZCMBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.53

logP 1.2379

PSA 215.51

MR 91.7418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.12374

PM7_Total_Energy_ev -4642.65482

PM7_Electronic_Energy_ev -35953.50061

PM7_Dipole_Debye 9.42829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 396.47

PM7_COSMO_Volue_cubic_ang 439.93

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 2.6904432334241597

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]-methyl-amino]hexanamide

SMILES C(=O)(C(CCCCN)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N)C)N

Canonical_SMILES CN(C(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N)[C@H](C(=O)N)CCCCN

InChI 1/C13H28N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H3,17,18,19)/f/h19H,16-17H2

InChI_3D 1S/C13H29N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H,24,25)(H3,17,18,19)/t9-,10-/m0/s1

AuxInfo 1/1/N:4,5,7,6,9,8,11,10,13,12,1,2,3,17,18,15,16,14,19,20,21,23,24,22,25/E:(24,25)/F:m/E:m/CRV:21.5/rA:53cCCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s1s8;s2s9;w3s10;s1;s3;s11;s13;s3;s2s4s12;s19;s21;d1;d2;d21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;1.2321,-1.866,0;-3.5,-4.3301,0;2.0981,-2.366,0;.366,-1.366,0;-3,-3.4641,0;-4,-5.1962,0;2.9641,-2.866,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;3.8301,-3.366,0;-3.366,-2.0981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;1.4821,-1.433,0;.9821,-2.299,0;-3.933,-4.0801,0;-3.067,-4.5801,0;2.3481,-1.933,0;1.8481,-2.799,0;.616,-.933,0;.116,-1.799,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;3.2141,-2.433,0;2.7141,-3.299,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;4.2631,-3.116,0;3.8301,-3.866,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;

Duplicates CHEMBL100761_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.sdf

Formula	C₁₃H₂₈N₈O₄
MW	360.42
InChIKey	IBZDYDRXYTXAPL-JKHZCMBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.53
logP	1.2379
PSA	215.51
MR	91.7418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.12374
PM7_Total_Energy_ev	-4642.65482
PM7_Electronic_Energy_ev	-35953.50061
PM7_Dipole_Debye	9.42829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	396.47
PM7_COSMO_Volue_cubic_ang	439.93
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	2.6904432334241597
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]-methyl-amino]hexanamide
SMILES	C(=O)(C(CCCCN)N(C(=O)C(CCCN=C(N)N[N+](=O)[O-])N)C)N
Canonical_SMILES	CN(C(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N)[C@H](C(=O)N)CCCCN
InChI	1/C13H28N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H3,17,18,19)/f/h19H,16-17H2
InChI_3D	1S/C13H29N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H,24,25)(H3,17,18,19)/t9-,10-/m0/s1
AuxInfo	1/1/N:4,5,7,6,9,8,11,10,13,12,1,2,3,17,18,15,16,14,19,20,21,23,24,22,25/E:(24,25)/F:m/E:m/CRV:21.5/rA:53cCCCCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s1s8;s2s9;w3s10;s1;s3;s11;s13;s3;s2s4s12;s19;s21;d1;d2;d21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-2,-1.7321,0;-4,-6.9282,0;-.5,-2.5981,0;1.2321,-1.866,0;-3.5,-4.3301,0;2.0981,-2.366,0;.366,-1.366,0;-3,-3.4641,0;-4,-5.1962,0;2.9641,-2.866,0;-.5,-.866,0;-2.5,-2.5981,0;-4.5,-6.0622,0;-.5,.866,0;-3,-6.9282,0;3.8301,-3.366,0;-3.366,-2.0981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5.5,-7.7942,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;-6,-6.9282,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;1.4821,-1.433,0;.9821,-2.299,0;-3.933,-4.0801,0;-3.067,-4.5801,0;2.3481,-1.933,0;1.8481,-2.799,0;.616,-.933,0;.116,-1.799,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.433,-4.9462,0;-3.567,-5.4462,0;3.2141,-2.433,0;2.7141,-3.299,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.75,-6.4952,0;-2.75,-7.3612,0;4.2631,-3.116,0;3.8301,-3.866,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-4.25,-8.2272,0;
Duplicates	CHEMBL100761_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t0.sdf