CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180964_p0_t0 (96711)

Formula C₂H₆N₄O

MW 102.1

InChIKey SQSPRWMERUQXNE-XIVDTUNGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP 0.4394

PSA 107.49

MR 24.1242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.47106

PM7_Total_Energy_ev -1367.33169

PM7_Electronic_Energy_ev -5363.17989

PM7_Dipole_Debye 3.92978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 128.33

PM7_COSMO_Volue_cubic_ang 113.4

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 10.322

PM7_Global_Hardness_ev 5.161

PM7_Global_Softness_ev 0.1937608990505716

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.29025

PM7_Electrophilicity_ev 1.9845646192598334

OPENEYE_Name diaminomethyleneurea

SMILES C(=NC(=O)N)(N)N

Canonical_SMILES NC(=NC(=O)N)N

InChI 1/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)/f/h3-5H2

InChI_3D 1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)

AuxInfo 1/1/N:1,2,4,5,6,3,7/E:(3,4)/F:m/E:m/rA:13nCCNNNNOHHHHHH/rB:;d1s2;s1;s1;s2;d2;s4;s4;s5;s5;s6;s6;/rC:;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.5,-.866,0;1,-1.7321,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;2.75,-.433,0;2.75,-1.299,0;

Duplicates ChEBI180964_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.sdf

Formula	C₂H₆N₄O
MW	102.1
InChIKey	SQSPRWMERUQXNE-XIVDTUNGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	0.4394
PSA	107.49
MR	24.1242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.47106
PM7_Total_Energy_ev	-1367.33169
PM7_Electronic_Energy_ev	-5363.17989
PM7_Dipole_Debye	3.92978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	128.33
PM7_COSMO_Volue_cubic_ang	113.4
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	10.322
PM7_Global_Hardness_ev	5.161
PM7_Global_Softness_ev	0.1937608990505716
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.29025
PM7_Electrophilicity_ev	1.9845646192598334
OPENEYE_Name	diaminomethyleneurea
SMILES	C(=NC(=O)N)(N)N
Canonical_SMILES	NC(=NC(=O)N)N
InChI	1/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)/f/h3-5H2
InChI_3D	1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
AuxInfo	1/1/N:1,2,4,5,6,3,7/E:(3,4)/F:m/E:m/rA:13nCCNNNNOHHHHHH/rB:;d1s2;s1;s1;s2;d2;s4;s4;s5;s5;s6;s6;/rC:;1.5,-.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.5,-.866,0;1,-1.7321,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;2.75,-.433,0;2.75,-1.299,0;
Duplicates	ChEBI180964_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180964_p0_t0.sdf