CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17902_p7 (6704)

Formula C₅H₁₄N₃O

MW 132.19

InChIKey YANFYYGANIYHGI-GBBWFJHWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.232

PSA 82.76

MR 36.2122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.53762

PM7_Total_Energy_ev -1651.7563

PM7_Electronic_Energy_ev -8632.19898

PM7_Dipole_Debye 4.04726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.216

PM7_LUMO_Energy_ev -2.837

PM7_COSMO_Area_square_ang 171.59

PM7_COSMO_Volue_cubic_ang 170.54

PM7_Electron_Affinity_ev 2.837

PM7_Ionization_Energy_ev 13.216

PM7_Energy_Gap_ev 10.379

PM7_Global_Hardness_ev 5.1895

PM7_Global_Softness_ev 0.19269679159841988

PM7_Chemical_Potential_ev -8.0265

PM7_Electronigativity_ev 8.0265

PM7_Back_Donation_Energy_ev -1.297375

PM7_Electrophilicity_ev 6.207216711629251

OPENEYE_Name 4-ureidobutylammonium

SMILES C(=O)(N)NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNC(=O)N

InChI 1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1/fC5H14N3O/h6,8H,7H2/q+1

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

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:23nCCCCCNN+NOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s7;/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;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;2.25,5.6292,0;

Duplicates ChEBI17902_p7;ChEBI58318

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.sdf

Formula	C₅H₁₄N₃O
MW	132.19
InChIKey	YANFYYGANIYHGI-GBBWFJHWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.232
PSA	82.76
MR	36.2122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.53762
PM7_Total_Energy_ev	-1651.7563
PM7_Electronic_Energy_ev	-8632.19898
PM7_Dipole_Debye	4.04726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.216
PM7_LUMO_Energy_ev	-2.837
PM7_COSMO_Area_square_ang	171.59
PM7_COSMO_Volue_cubic_ang	170.54
PM7_Electron_Affinity_ev	2.837
PM7_Ionization_Energy_ev	13.216
PM7_Energy_Gap_ev	10.379
PM7_Global_Hardness_ev	5.1895
PM7_Global_Softness_ev	0.19269679159841988
PM7_Chemical_Potential_ev	-8.0265
PM7_Electronigativity_ev	8.0265
PM7_Back_Donation_Energy_ev	-1.297375
PM7_Electrophilicity_ev	6.207216711629251
OPENEYE_Name	4-ureidobutylammonium
SMILES	C(=O)(N)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=O)N
InChI	1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1/fC5H14N3O/h6,8H,7H2/q+1
InChI_3D	1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:23nCCCCCNN+NOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s7;/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;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;2.25,5.6292,0;
Duplicates	ChEBI17902_p7;ChEBI58318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17902_p7.sdf