CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8047_s0_p0 (3599)

Formula C₁₄H₃₂N₉O₈PS

MW 517.5

InChIKey JXFJDYCRCSOLAG-PPHSDODXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 64

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 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.79

logP 1.716

PSA 323.13

MR 116.504

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.91425

PM7_Total_Energy_ev -6543.98664

PM7_Electronic_Energy_ev -61898.0124

PM7_Dipole_Debye 5.71016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 439.43

PM7_COSMO_Volue_cubic_ang 573.87

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.1676473080757725

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid

SMILES C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)O)N)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)N)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/h16,19-23,26,29H,17-18H2

InChI_3D 1S/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)/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:5,6,7,8,9,10,11,13,12,14,2,1,3,4,17,15,16,18,21,22,19,20,23,25,24,30,26,27,31,28,29,32,33/E:(30,31)/CRV:33.6/rA:65cCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s7;s6;s1s8;s2s5;s3s9;w4;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;s30;s31;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;1.268,7.1962,0;.866,1.2321,0;-1.5,-2.5981,0;-.732,5.4641,0;-1,-1.7321,0;-1.232,4.5981,0;-.232,6.3301,0;-2,-3.4641,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;1.768,6.3301,0;1.768,8.0622,0;.366,-1.366,0;-3.5,-5.3301,0;-.5,.866,0;-.866,3.2321,0;.268,7.1962,0;-2.5,-4.3301,0;-4.5,-4.3301,0;1,0,0;-1.7321,1.7321,0;-2.5981,5.2321,0;-3.5,-3.3301,0;-4.134,-2.9641,0;-5.866,-3.9641,0;-3.4641,3.7321,0;-5.5,-2.5981,0;-3.5,-4.3301,0;-5,-3.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.799,4.3481,0;-1.6651,4.8481,0;.201,6.0801,0;-.6651,6.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;1.518,5.8971,0;2.268,8.0622,0;1.518,8.4952,0;.799,-1.116,0;.366,-1.866,0;-3.933,-5.5801,0;-3.067,-5.5801,0;-1,.866,0;-.433,3.4821,0;.018,7.6292,0;-2.25,-4.7631,0;-4.75,-4.7631,0;-3.8971,3.9821,0;-5.25,-2.1651,0;

Duplicates ChEBI8047_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.sdf

Formula	C₁₄H₃₂N₉O₈PS
MW	517.5
InChIKey	JXFJDYCRCSOLAG-PPHSDODXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	64
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	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.79
logP	1.716
PSA	323.13
MR	116.504
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.91425
PM7_Total_Energy_ev	-6543.98664
PM7_Electronic_Energy_ev	-61898.0124
PM7_Dipole_Debye	5.71016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	439.43
PM7_COSMO_Volue_cubic_ang	573.87
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.1676473080757725
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)O)N)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)N)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/h16,19-23,26,29H,17-18H2
InChI_3D	1S/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)/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:5,6,7,8,9,10,11,13,12,14,2,1,3,4,17,15,16,18,21,22,19,20,23,25,24,30,26,27,31,28,29,32,33/E:(30,31)/CRV:33.6/rA:65cCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s7;s6;s1s8;s2s5;s3s9;w4;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;s30;s31;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;1.268,7.1962,0;.866,1.2321,0;-1.5,-2.5981,0;-.732,5.4641,0;-1,-1.7321,0;-1.232,4.5981,0;-.232,6.3301,0;-2,-3.4641,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;1.768,6.3301,0;1.768,8.0622,0;.366,-1.366,0;-3.5,-5.3301,0;-.5,.866,0;-.866,3.2321,0;.268,7.1962,0;-2.5,-4.3301,0;-4.5,-4.3301,0;1,0,0;-1.7321,1.7321,0;-2.5981,5.2321,0;-3.5,-3.3301,0;-4.134,-2.9641,0;-5.866,-3.9641,0;-3.4641,3.7321,0;-5.5,-2.5981,0;-3.5,-4.3301,0;-5,-3.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.799,4.3481,0;-1.6651,4.8481,0;.201,6.0801,0;-.6651,6.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;1.518,5.8971,0;2.268,8.0622,0;1.518,8.4952,0;.799,-1.116,0;.366,-1.866,0;-3.933,-5.5801,0;-3.067,-5.5801,0;-1,.866,0;-.433,3.4821,0;.018,7.6292,0;-2.25,-4.7631,0;-4.75,-4.7631,0;-3.8971,3.9821,0;-5.25,-2.1651,0;
Duplicates	ChEBI8047_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8047_s0_p0.sdf