CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50154_p0_t0 (14336)

Formula C₄H₁₃N₅O₂

MW 163.18

InChIKey HMRRJTFDJAVRMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -0.106

PSA 108.18

MR 38.0163

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.9051

PM7_Total_Energy_ev -2184.04293

PM7_Electronic_Energy_ev -11406.02864

PM7_Dipole_Debye 4.00996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 200.77

PM7_COSMO_Volue_cubic_ang 200.79

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.4061721776504297

OPENEYE_Name ~{N}-[bis(2-aminoethyl)amino]-~{N}-hydroxy-nitrous amide

SMILES C(CN(CCN)N(N=O)O)N

Canonical_SMILES NCCN(N(N=O)O)CCN

InChI 1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2

InChI_3D 1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCNNNNNOOHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3s4;s5s8;d5;s9;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s11;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;2,-1.7321,0;-1,0,0;3.5,2.5981,0;2,0,0;2.5,-.866,0;2.5,-2.5981,0;3.5,-.866,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;3.75,-.433,0;

Duplicates ChEBI50154_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.sdf

Formula	C₄H₁₃N₅O₂
MW	163.18
InChIKey	HMRRJTFDJAVRMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-0.106
PSA	108.18
MR	38.0163
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.9051
PM7_Total_Energy_ev	-2184.04293
PM7_Electronic_Energy_ev	-11406.02864
PM7_Dipole_Debye	4.00996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	200.77
PM7_COSMO_Volue_cubic_ang	200.79
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.4061721776504297
OPENEYE_Name	~{N}-[bis(2-aminoethyl)amino]-~{N}-hydroxy-nitrous amide
SMILES	C(CN(CCN)N(N=O)O)N
Canonical_SMILES	NCCN(N(N=O)O)CCN
InChI	1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2
InChI_3D	1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCNNNNNOOHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s3s4;s5s8;d5;s9;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s11;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;2,-1.7321,0;-1,0,0;3.5,2.5981,0;2,0,0;2.5,-.866,0;2.5,-2.5981,0;3.5,-.866,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;3.75,-.433,0;
Duplicates	ChEBI50154_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50154_p0_t0.sdf