CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178115_s0_p0 (94275)

Formula C₇H₁₁N₃O₃

MW 185.18

InChIKey SKIVBBIKOOPRPR-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -0.8562

PSA 82

MR 52.8335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.89154

PM7_Total_Energy_ev -2452.52431

PM7_Electronic_Energy_ev -13202.0672

PM7_Dipole_Debye 5.98392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 208.81

PM7_COSMO_Volue_cubic_ang 211.56

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 9.503

PM7_Global_Hardness_ev 4.7515

PM7_Global_Softness_ev 0.2104598547827002

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.187875

PM7_Electrophilicity_ev 2.2252133273703043

OPENEYE_Name (2~{S})-2-[(~{Z})-(1-methyl-4-oxo-imidazolidin-2-ylidene)amino]propanoic acid

SMILES C1(=O)CN(C(=NC(C(=O)O)C)N1)C

Canonical_SMILES O=C1N/C(=N/[C@H](C(=O)O)C)/N(C1)C

InChI 1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/f/h9,12H

InChI_3D 1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,9,10,11,12,13/E:(12,13)/F:5,6,4,7,1,3,2,8,9,10,11,13,12/rA:24cCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;s1;;;s3s5;w2s7;s1s2;s2s4s6;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s13;/rC:;1.3131,.9519,0;4.3905,1.5626,0;-.3065,.9519,0;3.0503,.0781,0;.4992,2.5426,0;3.7204,.8204,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;4.0828,2.5141,0;5.3684,1.3534,0;-.7634,.7488,0;-.5571,1.3846,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0915,.4853,0;1.2948,-.4048,0;5.7035,1.7245,0;

Duplicates ChEBI178115_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.sdf

Formula	C₇H₁₁N₃O₃
MW	185.18
InChIKey	SKIVBBIKOOPRPR-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-0.8562
PSA	82
MR	52.8335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.89154
PM7_Total_Energy_ev	-2452.52431
PM7_Electronic_Energy_ev	-13202.0672
PM7_Dipole_Debye	5.98392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	208.81
PM7_COSMO_Volue_cubic_ang	211.56
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	9.503
PM7_Global_Hardness_ev	4.7515
PM7_Global_Softness_ev	0.2104598547827002
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.187875
PM7_Electrophilicity_ev	2.2252133273703043
OPENEYE_Name	(2~{S})-2-[(~{Z})-(1-methyl-4-oxo-imidazolidin-2-ylidene)amino]propanoic acid
SMILES	C1(=O)CN(C(=NC(C(=O)O)C)N1)C
Canonical_SMILES	O=C1N/C(=N/[C@H](C(=O)O)C)/N(C1)C
InChI	1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/f/h9,12H
InChI_3D	1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,9,10,11,12,13/E:(12,13)/F:5,6,4,7,1,3,2,8,9,10,11,13,12/rA:24cCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;s1;;;s3s5;w2s7;s1s2;s2s4s6;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s13;/rC:;1.3131,.9519,0;4.3905,1.5626,0;-.3065,.9519,0;3.0503,.0781,0;.4992,2.5426,0;3.7204,.8204,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;4.0828,2.5141,0;5.3684,1.3534,0;-.7634,.7488,0;-.5571,1.3846,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0915,.4853,0;1.2948,-.4048,0;5.7035,1.7245,0;
Duplicates	ChEBI178115_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p0.sdf