CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178115_s0_p7 (94276)

Formula C₇H₁₁N₃O₃

MW 185.18

InChIKey SKIVBBIKOOPRPR-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 -2.98

logP -0.642

PSA 93.49

MR 53.7962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23969

PM7_Total_Energy_ev -2451.53435

PM7_Electronic_Energy_ev -13291.10188

PM7_Dipole_Debye 13.17601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 206.95

PM7_COSMO_Volue_cubic_ang 212.18

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.5176343646041253

OPENEYE_Name (2~{S})-2-(1-methyl-4-oxo-imidazolidin-2-ylidene)ammoniopropanoate

SMILES C1(=O)CN(C(=[NH+]C(C(=O)[O-])C)N1)C

Canonical_SMILES O=C1N/C(=[NH]/[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/h8-9H

InChI_3D 1S/C7H12N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4,8H,3H2,1-2H3,(H,9,11)(H,12,13)/b8-7-/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCN+NNOOO-HHHHHHHHHHH/rB:;;s1;;;s3s5;w2s7;s1s2;s2s4s6;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s8;/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;3.0828,1.9794,0;

Duplicates ChEBI178115_s0_p7;ChEBI190155_p0_t1;ChEBI190155_p7_t0;ChEBI190155_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.sdf

Formula	C₇H₁₁N₃O₃
MW	185.18
InChIKey	SKIVBBIKOOPRPR-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	-2.98
logP	-0.642
PSA	93.49
MR	53.7962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23969
PM7_Total_Energy_ev	-2451.53435
PM7_Electronic_Energy_ev	-13291.10188
PM7_Dipole_Debye	13.17601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	206.95
PM7_COSMO_Volue_cubic_ang	212.18
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.5176343646041253
OPENEYE_Name	(2~{S})-2-(1-methyl-4-oxo-imidazolidin-2-ylidene)ammoniopropanoate
SMILES	C1(=O)CN(C(=[NH+]C(C(=O)[O-])C)N1)C
Canonical_SMILES	O=C1N/C(=[NH]/[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/h8-9H
InChI_3D	1S/C7H12N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4,8H,3H2,1-2H3,(H,9,11)(H,12,13)/b8-7-/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCN+NNOOO-HHHHHHHHHHH/rB:;;s1;;;s3s5;w2s7;s1s2;s2s4s6;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s8;/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;3.0828,1.9794,0;
Duplicates	ChEBI178115_s0_p7;ChEBI190155_p0_t1;ChEBI190155_p7_t0;ChEBI190155_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178115_s0_p7.sdf