CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180964_p0_t1 (96712)

Formula C₂H₇N₄O

MW 103.1

InChIKey SQSPRWMERUQXNE-OULBKSBZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 0.6536

PSA 107.16

MR 25.0869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.79677

PM7_Total_Energy_ev -1374.26332

PM7_Electronic_Energy_ev -5568.43868

PM7_Dipole_Debye 5.96897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.985

PM7_LUMO_Energy_ev -4.908

PM7_COSMO_Area_square_ang 131.83

PM7_COSMO_Volue_cubic_ang 116.91

PM7_Electron_Affinity_ev 4.908

PM7_Ionization_Energy_ev 14.985

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -9.9465

PM7_Electronigativity_ev 9.9465

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 9.817690011908306

OPENEYE_Name [amino(ureido)methylene]ammonium

SMILES C(=[NH2+])(N)NC(=O)N

Canonical_SMILES NC(=[NH2])NC(=O)N

InChI 1/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)/p+1/fC2H7N4O/h6H,3-5H2/q+1

InChI_3D 1S/C2H7N4O/c3-1(4)6-2(5)7/h3-4H2,(H3,5,6,7)

AuxInfo 1/1/N:1,2,3,6,4,5,7/E:(3,4)/F:m/E:m/rA:14nCCNNNN+OHHHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;

Duplicates ChEBI180964_p0_t1;ChEBI180964_p7_t0;ChEBI180964_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.sdf

Formula	C₂H₇N₄O
MW	103.1
InChIKey	SQSPRWMERUQXNE-OULBKSBZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	0.6536
PSA	107.16
MR	25.0869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.79677
PM7_Total_Energy_ev	-1374.26332
PM7_Electronic_Energy_ev	-5568.43868
PM7_Dipole_Debye	5.96897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.985
PM7_LUMO_Energy_ev	-4.908
PM7_COSMO_Area_square_ang	131.83
PM7_COSMO_Volue_cubic_ang	116.91
PM7_Electron_Affinity_ev	4.908
PM7_Ionization_Energy_ev	14.985
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-9.9465
PM7_Electronigativity_ev	9.9465
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	9.817690011908306
OPENEYE_Name	[amino(ureido)methylene]ammonium
SMILES	C(=[NH2+])(N)NC(=O)N
Canonical_SMILES	NC(=[NH2])NC(=O)N
InChI	1/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)/p+1/fC2H7N4O/h6H,3-5H2/q+1
InChI_3D	1S/C2H7N4O/c3-1(4)6-2(5)7/h3-4H2,(H3,5,6,7)
AuxInfo	1/1/N:1,2,3,6,4,5,7/E:(3,4)/F:m/E:m/rA:14nCCNNNN+OHHHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s4;s4;s5;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;
Duplicates	ChEBI180964_p0_t1;ChEBI180964_p7_t0;ChEBI180964_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t1.sdf