CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17902_p0 (6703)

Formula C₅H₁₃N₃O

MW 131.18

InChIKey YANFYYGANIYHGI-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.1851

PSA 81.14

MR 34.9545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.61621

PM7_Total_Energy_ev -1644.227

PM7_Electronic_Energy_ev -8000.00004

PM7_Dipole_Debye 3.04825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 1.714

PM7_COSMO_Area_square_ang 181.43

PM7_COSMO_Volue_cubic_ang 175.2

PM7_Electron_Affinity_ev -1.714

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 11.323

PM7_Global_Hardness_ev 5.6615

PM7_Global_Softness_ev 0.1766316347257794

PM7_Chemical_Potential_ev -3.9475

PM7_Electronigativity_ev 3.9475

PM7_Back_Donation_Energy_ev -1.415375

PM7_Electrophilicity_ev 1.3762038549854279

OPENEYE_Name 4-aminobutylurea

SMILES C(=O)(N)NCCCCN

Canonical_SMILES NCCCCNC(=O)N

InChI 1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/f/h8H,7H2

InChI_3D 1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22nCCCCCNNNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1,0,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;

Duplicates ChEBI17902_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.sdf

Formula	C₅H₁₃N₃O
MW	131.18
InChIKey	YANFYYGANIYHGI-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.1851
PSA	81.14
MR	34.9545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.61621
PM7_Total_Energy_ev	-1644.227
PM7_Electronic_Energy_ev	-8000.00004
PM7_Dipole_Debye	3.04825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	1.714
PM7_COSMO_Area_square_ang	181.43
PM7_COSMO_Volue_cubic_ang	175.2
PM7_Electron_Affinity_ev	-1.714
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	11.323
PM7_Global_Hardness_ev	5.6615
PM7_Global_Softness_ev	0.1766316347257794
PM7_Chemical_Potential_ev	-3.9475
PM7_Electronigativity_ev	3.9475
PM7_Back_Donation_Energy_ev	-1.415375
PM7_Electrophilicity_ev	1.3762038549854279
OPENEYE_Name	4-aminobutylurea
SMILES	C(=O)(N)NCCCCN
Canonical_SMILES	NCCCCNC(=O)N
InChI	1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/f/h8H,7H2
InChI_3D	1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22nCCCCCNNNOHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1,0,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;
Duplicates	ChEBI17902_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p0.sdf