CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30087 (8839)

Formula CH₆N₃

MW 60.08

InChIKey ZRALSGWEFCBTJO-VLFIGRDFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.5531

PSA 78.06

MR 16.8892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.42952

PM7_Total_Energy_ev -755.97817

PM7_Electronic_Energy_ev -2516.69858

PM7_Dipole_Debye 0.00158

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -15.85

PM7_LUMO_Energy_ev -4.72

PM7_COSMO_Area_square_ang 95.9

PM7_COSMO_Volue_cubic_ang 77.83

PM7_Electron_Affinity_ev 4.72

PM7_Ionization_Energy_ev 15.85

PM7_Energy_Gap_ev 11.13

PM7_Global_Hardness_ev 5.565

PM7_Global_Softness_ev 0.17969451931716082

PM7_Chemical_Potential_ev -10.285

PM7_Electronigativity_ev 10.285

PM7_Back_Donation_Energy_ev -1.39125

PM7_Electrophilicity_ev 9.504153189577718

OPENEYE_Name diaminomethyleneammonium

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

Canonical_SMILES NC(=[NH2])N

InChI 1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1

InChI_3D 1S/CH6N3/c2-1(3)4/h2-4H2

AuxInfo 1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:m/rA:10nCNNN+HHHHHH/rB:s1;s1;d1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;

Duplicates ChEBI30087;ChEBI32735_m1;ChEBI42820_p7;ChEBI132481_m2_p7;ChEBI180627_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.sdf

Formula	CH₆N₃
MW	60.08
InChIKey	ZRALSGWEFCBTJO-VLFIGRDFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.5531
PSA	78.06
MR	16.8892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.42952
PM7_Total_Energy_ev	-755.97817
PM7_Electronic_Energy_ev	-2516.69858
PM7_Dipole_Debye	0.00158
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-15.85
PM7_LUMO_Energy_ev	-4.72
PM7_COSMO_Area_square_ang	95.9
PM7_COSMO_Volue_cubic_ang	77.83
PM7_Electron_Affinity_ev	4.72
PM7_Ionization_Energy_ev	15.85
PM7_Energy_Gap_ev	11.13
PM7_Global_Hardness_ev	5.565
PM7_Global_Softness_ev	0.17969451931716082
PM7_Chemical_Potential_ev	-10.285
PM7_Electronigativity_ev	10.285
PM7_Back_Donation_Energy_ev	-1.39125
PM7_Electrophilicity_ev	9.504153189577718
OPENEYE_Name	diaminomethyleneammonium
SMILES	C(=[NH2+])(N)N
Canonical_SMILES	NC(=[NH2])N
InChI	1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1
InChI_3D	1S/CH6N3/c2-1(3)4/h2-4H2
AuxInfo	1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:m/rA:10nCNNN+HHHHHH/rB:s1;s1;d1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;1.25,.433,0;1.25,-.433,0;
Duplicates	ChEBI30087;ChEBI32735_m1;ChEBI42820_p7;ChEBI132481_m2_p7;ChEBI180627_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30087.sdf