CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187147_s0_p0 (101590)

Formula C₉H₁₉N₅O₃S

MW 277.34

InChIKey RGTVXXNMOGHRAY-AUKFPCIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.8

logP 0.3583

PSA 195.62

MR 69.8867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.87836

PM7_Total_Energy_ev -3356.25545

PM7_Electronic_Energy_ev -22014.12968

PM7_Dipole_Debye 7.84865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 306.83

PM7_COSMO_Volue_cubic_ang 336.19

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.4633514181099616

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoic acid

SMILES C(=O)(C(CS)N)NC(C(=O)O)CCCN=C(N)N

Canonical_SMILES SC[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)N

InChI 1/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/f/h14,16H,11-12H2

InChI_3D 1S/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6+/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,13,11,12,10,14,15,16,17,18/E:(11,12)(16,17)/F:4,5,6,7,8,9,1,2,3,13,11,12,10,14,15,17,16,18/E:(11,12)/rA:37cCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;d3s6;s3;s3;s8;s1s9;d1;d2;s2;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s17;s18;/rC:;-.866,2.2321,0;1.5,6.0622,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-1,-1.7321,0;-.5,-.866,0;0,1.7321,0;2,5.1962,0;.5,6.0622,0;2,6.9282,0;.366,-1.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.5,-2.5981,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.433,1.4821,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.299,3.4821,0;-1.25,-3.0311,0;

Duplicates ChEBI187147_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.sdf

Formula	C₉H₁₉N₅O₃S
MW	277.34
InChIKey	RGTVXXNMOGHRAY-AUKFPCIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.8
logP	0.3583
PSA	195.62
MR	69.8867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.87836
PM7_Total_Energy_ev	-3356.25545
PM7_Electronic_Energy_ev	-22014.12968
PM7_Dipole_Debye	7.84865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	306.83
PM7_COSMO_Volue_cubic_ang	336.19
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.4633514181099616
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(C(CS)N)NC(C(=O)O)CCCN=C(N)N
Canonical_SMILES	SC[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)N
InChI	1/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/f/h14,16H,11-12H2
InChI_3D	1S/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6+/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,13,11,12,10,14,15,16,17,18/E:(11,12)(16,17)/F:4,5,6,7,8,9,1,2,3,13,11,12,10,14,15,17,16,18/E:(11,12)/rA:37cCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;d3s6;s3;s3;s8;s1s9;d1;d2;s2;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s17;s18;/rC:;-.866,2.2321,0;1.5,6.0622,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-1,-1.7321,0;-.5,-.866,0;0,1.7321,0;2,5.1962,0;.5,6.0622,0;2,6.9282,0;.366,-1.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.5,-2.5981,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.433,1.4821,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.299,3.4821,0;-1.25,-3.0311,0;
Duplicates	ChEBI187147_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187147_s0_p0.sdf