CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8047_s0_p7 (3600)

Formula C₁₄H₃₂N₉O₈PS

MW 517.5

InChIKey JXFJDYCRCSOLAG-BGHOKEDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 17

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.08

logP 0.5131

PSA 326.92

MR 118.725

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.53855

PM7_Total_Energy_ev -6544.38561

PM7_Electronic_Energy_ev -66928.1413

PM7_Dipole_Debye 6.07704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 378.45

PM7_COSMO_Volue_cubic_ang 538.4

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.066

PM7_Electronigativity_ev 4.066

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 1.8646916309496955

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino-(sulfonatoamino)phosphoryl]amino]-2-azaniumyl-pentanoyl]amino]propanoyl]amino]pentanoate

SMILES C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)C

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)[NH3+])C

InChI 1/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H4,16,17,19)(H,29,30,31)(H4,18,20,23,28)/f/h15,19-23H,16-18H2

InChI_3D 1S/C14H33N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10,19H,2-7,15-17H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H,29,30,31)(H4,18,20,23,28)/p+1/t8-,9-,10-,32-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,13,12,14,2,1,3,4,17,15,16,18,21,22,19,20,23,25,24,26,30,27,28,29,31,32,33/E:(16,17)(26,27)(29,30,31)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCN+NN+NNNNNNOOOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s7;s6;s1s8;s2s5;s3s9;d4;s4;s12;;s1s13;s2s14;s4s10;s11;;d1;d2;d3;;;;s3;;s18s22s23d27;s23d28d29s31;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s15;s17;/rC:;.5,2.5981,0;1,5.1962,0;-2.9641,7.3301,0;.866,1.2321,0;-2.2321,.134,0;-1.232,5.3301,0;-1.366,-.366,0;-.366,4.8301,0;-2.0981,5.8301,0;-3.0981,.634,0;-.5,-.866,0;0,1.7321,0;.5,4.3301,0;-2.0981,7.8301,0;-3.8301,7.8301,0;.366,-1.366,0;-4.9641,2.134,0;-.5,.866,0;0,3.4641,0;-2.9641,6.3301,0;-3.9641,1.134,0;-3.9641,3.134,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-2.9641,2.134,0;-2.5981,2.7679,0;-3.5981,4.5,0;.5,6.0622,0;-2.2321,4.134,0;-3.9641,2.134,0;-3.0981,3.634,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.9821,.567,0;-2.4821,-.299,0;-1.482,4.8971,0;-.982,5.7631,0;-1.616,-.799,0;-1.116,.067,0;-.116,5.2631,0;-.616,4.3971,0;-1.8481,6.2631,0;-2.3481,5.3971,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-.433,1.9821,0;.933,4.0801,0;-2.0981,8.3301,0;-3.8301,8.3301,0;-4.2631,7.5801,0;.116,-1.799,0;.616,-.933,0;-5.2141,2.567,0;-5.2141,1.701,0;-1,.866,0;-.5,3.4641,0;-3.3971,6.0801,0;-4.3971,.884,0;-4.3971,3.384,0;-1.6651,7.5801,0;.799,-1.616,0;

Duplicates ChEBI8047_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.sdf

Formula	C₁₄H₃₂N₉O₈PS
MW	517.5
InChIKey	JXFJDYCRCSOLAG-BGHOKEDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	17
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.08
logP	0.5131
PSA	326.92
MR	118.725
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.53855
PM7_Total_Energy_ev	-6544.38561
PM7_Electronic_Energy_ev	-66928.1413
PM7_Dipole_Debye	6.07704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	378.45
PM7_COSMO_Volue_cubic_ang	538.4
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.066
PM7_Electronigativity_ev	4.066
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	1.8646916309496955
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino-(sulfonatoamino)phosphoryl]amino]-2-azaniumyl-pentanoyl]amino]propanoyl]amino]pentanoate
SMILES	C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)C
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)[NH3+])C
InChI	1/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H4,16,17,19)(H,29,30,31)(H4,18,20,23,28)/f/h15,19-23H,16-18H2
InChI_3D	1S/C14H33N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10,19H,2-7,15-17H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H,29,30,31)(H4,18,20,23,28)/p+1/t8-,9-,10-,32-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,13,12,14,2,1,3,4,17,15,16,18,21,22,19,20,23,25,24,26,30,27,28,29,31,32,33/E:(16,17)(26,27)(29,30,31)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCN+NN+NNNNNNOOOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s7;s6;s1s8;s2s5;s3s9;d4;s4;s12;;s1s13;s2s14;s4s10;s11;;d1;d2;d3;;;;s3;;s18s22s23d27;s23d28d29s31;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s15;s17;/rC:;.5,2.5981,0;1,5.1962,0;-2.9641,7.3301,0;.866,1.2321,0;-2.2321,.134,0;-1.232,5.3301,0;-1.366,-.366,0;-.366,4.8301,0;-2.0981,5.8301,0;-3.0981,.634,0;-.5,-.866,0;0,1.7321,0;.5,4.3301,0;-2.0981,7.8301,0;-3.8301,7.8301,0;.366,-1.366,0;-4.9641,2.134,0;-.5,.866,0;0,3.4641,0;-2.9641,6.3301,0;-3.9641,1.134,0;-3.9641,3.134,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-2.9641,2.134,0;-2.5981,2.7679,0;-3.5981,4.5,0;.5,6.0622,0;-2.2321,4.134,0;-3.9641,2.134,0;-3.0981,3.634,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.9821,.567,0;-2.4821,-.299,0;-1.482,4.8971,0;-.982,5.7631,0;-1.616,-.799,0;-1.116,.067,0;-.116,5.2631,0;-.616,4.3971,0;-1.8481,6.2631,0;-2.3481,5.3971,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-.433,1.9821,0;.933,4.0801,0;-2.0981,8.3301,0;-3.8301,8.3301,0;-4.2631,7.5801,0;.116,-1.799,0;.616,-.933,0;-5.2141,2.567,0;-5.2141,1.701,0;-1,.866,0;-.5,3.4641,0;-3.3971,6.0801,0;-4.3971,.884,0;-4.3971,3.384,0;-1.6651,7.5801,0;.799,-1.616,0;
Duplicates	ChEBI8047_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p7.sdf