CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28712_s0_p7 (8364)

Formula C₉H₂₀N₅O₃

MW 246.29

InChIKey DLRGFJGVZXSSTP-CNVDSIRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -0.7529

PSA 158.11

MR 64.1781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.30062

PM7_Total_Energy_ev -3186.34903

PM7_Electronic_Energy_ev -21372.26748

PM7_Dipole_Debye 18.90335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.414

PM7_LUMO_Energy_ev -3.764

PM7_COSMO_Area_square_ang 270.43

PM7_COSMO_Volue_cubic_ang 296.33

PM7_Electron_Affinity_ev 3.764

PM7_Ionization_Energy_ev 11.414

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.589

PM7_Electronigativity_ev 7.589

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 7.528486405228758

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(3-azaniumylpropanoylamino)pentanoate

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

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)CC[NH3+]

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)/p+1/fC9H20N5O3/h10,13-14H,11-12H2/q+1

InChI_3D 1S/C9H20N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6,13H,1-5,10-12H2,(H,14,15)(H,16,17)/p+1/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:m/E:m/rA:37cCCCCCCCCCN+NN+NNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;d3;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;s10;s12;/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;-.933,-.616,0;-.067,-1.116,0;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;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;-1.75,-3.0311,0;

Duplicates ChEBI28712_s0_p7;ChEBI143157

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.sdf

Formula	C₉H₂₀N₅O₃
MW	246.29
InChIKey	DLRGFJGVZXSSTP-CNVDSIRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-0.7529
PSA	158.11
MR	64.1781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.30062
PM7_Total_Energy_ev	-3186.34903
PM7_Electronic_Energy_ev	-21372.26748
PM7_Dipole_Debye	18.90335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.414
PM7_LUMO_Energy_ev	-3.764
PM7_COSMO_Area_square_ang	270.43
PM7_COSMO_Volue_cubic_ang	296.33
PM7_Electron_Affinity_ev	3.764
PM7_Ionization_Energy_ev	11.414
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.589
PM7_Electronigativity_ev	7.589
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	7.528486405228758
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(3-azaniumylpropanoylamino)pentanoate
SMILES	C(=O)(CC[NH3+])NC(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)CC[NH3+]
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)/p+1/fC9H20N5O3/h10,13-14H,11-12H2/q+1
InChI_3D	1S/C9H20N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6,13H,1-5,10-12H2,(H,14,15)(H,16,17)/p+1/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:m/E:m/rA:37cCCCCCCCCCN+NN+NNOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4;s5;s2s6;d3;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;s10;s12;/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;-.933,-.616,0;-.067,-1.116,0;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;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;-1.75,-3.0311,0;
Duplicates	ChEBI28712_s0_p7;ChEBI143157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28712_s0_p7.sdf