CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183743_t0 (98523)

Formula C₅H₁₂N₄O₂

MW 160.18

InChIKey KPQHRDFCWBWTBA-BTWXMGOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.3883

PSA 100.07

MR 41.8676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.3092

PM7_Total_Energy_ev -2107.9313

PM7_Electronic_Energy_ev -10728.87751

PM7_Dipole_Debye 6.17438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 199.35

PM7_COSMO_Volue_cubic_ang 195.32

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 9.374

PM7_Global_Hardness_ev 4.687

PM7_Global_Softness_ev 0.2133560913164071

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.17175

PM7_Electrophilicity_ev 2.717325474717303

OPENEYE_Name 2-butyl-1-nitro-guanidine

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

Canonical_SMILES CCCC/N=C(/N[N](=O)O)N

InChI 1/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)/f/h8H,6H2

InChI_3D 1S/C5H13N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H,10,11)(H3,6,7,8)

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9,10,11/E:(10,11)/F:m/E:m/CRV:9.5/rA:23nCCCCCNNNN+O-OHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s9;d9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;/rC:;3,-3.4641,0;2.5,-2.5981,0;2,-1.7321,0;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;2.933,-2.3481,0;2.067,-2.8481,0;2.433,-1.4821,0;1.567,-1.9821,0;1.933,-.616,0;1.067,-1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI183743_t0;ChEBI183743_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.sdf

Formula	C₅H₁₂N₄O₂
MW	160.18
InChIKey	KPQHRDFCWBWTBA-BTWXMGOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.3883
PSA	100.07
MR	41.8676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.3092
PM7_Total_Energy_ev	-2107.9313
PM7_Electronic_Energy_ev	-10728.87751
PM7_Dipole_Debye	6.17438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	199.35
PM7_COSMO_Volue_cubic_ang	195.32
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	9.374
PM7_Global_Hardness_ev	4.687
PM7_Global_Softness_ev	0.2133560913164071
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.17175
PM7_Electrophilicity_ev	2.717325474717303
OPENEYE_Name	2-butyl-1-nitro-guanidine
SMILES	C(=NCCCC)(N)N[N+](=O)[O-]
Canonical_SMILES	CCCC/N=C(/N[N](=O)O)N
InChI	1/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)/f/h8H,6H2
InChI_3D	1S/C5H13N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H,10,11)(H3,6,7,8)
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9,10,11/E:(10,11)/F:m/E:m/CRV:9.5/rA:23nCCCCCNNNN+O-OHHHHHHHHHHHH/rB:;s2;s3;s4;w1s5;s1;s1;s8;s9;d9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;/rC:;3,-3.4641,0;2.5,-2.5981,0;2,-1.7321,0;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;2.933,-2.3481,0;2.067,-2.8481,0;2.433,-1.4821,0;1.567,-1.9821,0;1.933,-.616,0;1.067,-1.116,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI183743_t0;ChEBI183743_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183743_t0.sdf