CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28712_s0_p0 (8363)

Formula C₉H₁₉N₅O₃

MW 245.28

InChIKey DLRGFJGVZXSSTP-ODVPTTNQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.92

logP 0.45

PSA 154.32

MR 61.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.48704

PM7_Total_Energy_ev -3179.1073

PM7_Electronic_Energy_ev -19992.87313

PM7_Dipole_Debye 3.18224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 290.44

PM7_COSMO_Volue_cubic_ang 302.25

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.186372028088024

OPENEYE_Name (2~{S})-2-(3-aminopropanoylamino)-5-guanidino-pentanoic acid

SMILES C(=O)(CCN)NC(C(=O)O)CCCNC(=N)N

Canonical_SMILES NCCC(=O)N[C@H](C(=O)O)CCCNC(=N)N

InChI 1/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/f/h11,13-14,16H,12H2

InChI_3D 1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1

AuxInfo 1/1/N:5,6,4,7,8,9,1,2,3,12,10,11,14,13,15,16,17/E:(11,12)(16,17)/F:5,6,4,7,8,9,1,2,3,12,10,11,14,13,15,17,16/rA:36cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;w3;s3;s7;s1s9;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;-1,-1.7321,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-1.5,-2.5981,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1.25,-3.0311,0;-2,-2.5981,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;

Duplicates ChEBI28712_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.sdf

Formula	C₉H₁₉N₅O₃
MW	245.28
InChIKey	DLRGFJGVZXSSTP-ODVPTTNQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.92
logP	0.45
PSA	154.32
MR	61.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.48704
PM7_Total_Energy_ev	-3179.1073
PM7_Electronic_Energy_ev	-19992.87313
PM7_Dipole_Debye	3.18224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	290.44
PM7_COSMO_Volue_cubic_ang	302.25
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.186372028088024
OPENEYE_Name	(2~{S})-2-(3-aminopropanoylamino)-5-guanidino-pentanoic acid
SMILES	C(=O)(CCN)NC(C(=O)O)CCCNC(=N)N
Canonical_SMILES	NCCC(=O)N[C@H](C(=O)O)CCCNC(=N)N
InChI	1/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/f/h11,13-14,16H,12H2
InChI_3D	1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1
AuxInfo	1/1/N:5,6,4,7,8,9,1,2,3,12,10,11,14,13,15,16,17/E:(11,12)(16,17)/F:5,6,4,7,8,9,1,2,3,12,10,11,14,13,15,17,16/rA:36cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;w3;s3;s7;s1s9;s3s8;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;-1,-1.7321,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-1.5,-2.5981,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1.25,-3.0311,0;-2,-2.5981,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;
Duplicates	ChEBI28712_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p0.sdf