CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15569 (4977)

Formula C₃H₇N₃O₃

MW 133.11

InChIKey HEQOQFYJHRGZCD-IDFCZAQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 0.3619

PSA 104.45

MR 27.5956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.03409

PM7_Total_Energy_ev -1908.38195

PM7_Electronic_Energy_ev -7915.19435

PM7_Dipole_Debye 5.16365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 159.13

PM7_COSMO_Volue_cubic_ang 145.03

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 10.836

PM7_Global_Hardness_ev 5.418

PM7_Global_Softness_ev 0.18456995201181248

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.3545

PM7_Electrophilicity_ev 2.0455208564045773

OPENEYE_Name ureidomethylcarbamic acid

SMILES C(=O)(N)NCNC(=O)O

Canonical_SMILES NC(=O)NCNC(=O)O

InChI 1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/f/h5,8H,4H2

InChI_3D 1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8,9/E:(8,9)/F:3,1,2,4,5,6,7,9,8/rA:16nCCCNNNOOOHHHHHHH/rB:;;s1;s1s3;s2s3;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:;1.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;1,0,0;2,1.7321,0;2,3.4641,0;-.433,1.9821,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;.25,3.0311,0;2.5,3.4641,0;

Duplicates ChEBI15569

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.sdf

Formula	C₃H₇N₃O₃
MW	133.11
InChIKey	HEQOQFYJHRGZCD-IDFCZAQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	0.3619
PSA	104.45
MR	27.5956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.03409
PM7_Total_Energy_ev	-1908.38195
PM7_Electronic_Energy_ev	-7915.19435
PM7_Dipole_Debye	5.16365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	159.13
PM7_COSMO_Volue_cubic_ang	145.03
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	10.836
PM7_Global_Hardness_ev	5.418
PM7_Global_Softness_ev	0.18456995201181248
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.3545
PM7_Electrophilicity_ev	2.0455208564045773
OPENEYE_Name	ureidomethylcarbamic acid
SMILES	C(=O)(N)NCNC(=O)O
Canonical_SMILES	NC(=O)NCNC(=O)O
InChI	1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/f/h5,8H,4H2
InChI_3D	1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8,9/E:(8,9)/F:3,1,2,4,5,6,7,9,8/rA:16nCCCNNNOOOHHHHHHH/rB:;;s1;s1s3;s2s3;d1;d2;s2;s3;s3;s4;s4;s5;s6;s9;/rC:;1.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;1,0,0;2,1.7321,0;2,3.4641,0;-.433,1.9821,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;.25,3.0311,0;2.5,3.4641,0;
Duplicates	ChEBI15569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15569.sdf