CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17443_p7 (6385)

Formula C₇H₁₅N₃O₃

MW 189.21

InChIKey XIGSAGMEBXLVJJ-AAUOMKMSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -0.3887

PSA 120.06

MR 47.598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.82294

PM7_Total_Energy_ev -2506.99634

PM7_Electronic_Energy_ev -13717.14083

PM7_Dipole_Debye 8.84534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev 0.457

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 232.82

PM7_Electron_Affinity_ev -0.457

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 2.056695642362852

OPENEYE_Name (2~{S})-2-azaniumyl-6-ureido-hexanoate

SMILES C(=O)(C(CCCCNC(=O)N)[NH3+])[O-]

Canonical_SMILES NC(=O)NCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/f/h8,10H,9H2

InChI_3D 1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,13,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCNN+NOOO-HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s7;s2s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:;4.6962,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;4.6962,-1.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;5.5622,-3.366,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;5.1292,-1.616,0;4.2631,-1.616,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-3.866,0;-1.799,-.116,0;

Duplicates ChEBI17443_p7;ChEBI58148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.sdf

Formula	C₇H₁₅N₃O₃
MW	189.21
InChIKey	XIGSAGMEBXLVJJ-AAUOMKMSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-0.3887
PSA	120.06
MR	47.598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.82294
PM7_Total_Energy_ev	-2506.99634
PM7_Electronic_Energy_ev	-13717.14083
PM7_Dipole_Debye	8.84534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	0.457
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	232.82
PM7_Electron_Affinity_ev	-0.457
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	2.056695642362852
OPENEYE_Name	(2~{S})-2-azaniumyl-6-ureido-hexanoate
SMILES	C(=O)(C(CCCCNC(=O)N)[NH3+])[O-]
Canonical_SMILES	NC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/f/h8,10H,9H2
InChI_3D	1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,13,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCNN+NOOO-HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s7;s2s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:;4.6962,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;4.6962,-1.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;5.5622,-3.366,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;5.1292,-1.616,0;4.2631,-1.616,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-3.866,0;-1.799,-.116,0;
Duplicates	ChEBI17443_p7;ChEBI58148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p7.sdf