CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27959_s0 (7944)

Formula C₃H₆N₂

MW 70.09

InChIKey UAMZETBJZRERCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.55748

PSA 49.81

MR 18.9914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.81926

PM7_Total_Energy_ev -821.38656

PM7_Electronic_Energy_ev -2866.74938

PM7_Dipole_Debye 1.74026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev 0.759

PM7_COSMO_Area_square_ang 115.48

PM7_COSMO_Volue_cubic_ang 100.81

PM7_Electron_Affinity_ev -0.759

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 11.422

PM7_Global_Hardness_ev 5.711

PM7_Global_Softness_ev 0.17510068289266328

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.42775

PM7_Electrophilicity_ev 2.1469360882507442

OPENEYE_Name (2~{R})-2-aminopropanenitrile

SMILES C(#N)C(C)N

Canonical_SMILES C[C@H](C#N)N

InChI 1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3

InChI_3D 1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:2,1,3,4,5/rA:11cCCCNNHHHHHH/rB:;s1s2;t1;s3;s2;s2;s2;s3;s5;s5;/rC:;1,-1,0;1,0,0;-1,0,0;1,1,0;1.5,-1,0;1,-1.5,0;.5,-1,0;1.5,0,0;1.433,1.25,0;.567,1.25,0;

Duplicates ChEBI27959_s0;ChEBI50617;ChEBI50618;ChEBI140809_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.sdf

Formula	C₃H₆N₂
MW	70.09
InChIKey	UAMZETBJZRERCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.55748
PSA	49.81
MR	18.9914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.81926
PM7_Total_Energy_ev	-821.38656
PM7_Electronic_Energy_ev	-2866.74938
PM7_Dipole_Debye	1.74026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	0.759
PM7_COSMO_Area_square_ang	115.48
PM7_COSMO_Volue_cubic_ang	100.81
PM7_Electron_Affinity_ev	-0.759
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	11.422
PM7_Global_Hardness_ev	5.711
PM7_Global_Softness_ev	0.17510068289266328
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.42775
PM7_Electrophilicity_ev	2.1469360882507442
OPENEYE_Name	(2~{R})-2-aminopropanenitrile
SMILES	C(#N)C(C)N
Canonical_SMILES	C[C@H](C#N)N
InChI	1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3
InChI_3D	1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:2,1,3,4,5/rA:11cCCCNNHHHHHH/rB:;s1s2;t1;s3;s2;s2;s2;s3;s5;s5;/rC:;1,-1,0;1,0,0;-1,0,0;1,1,0;1.5,-1,0;1,-1.5,0;.5,-1,0;1.5,0,0;1.433,1.25,0;.567,1.25,0;
Duplicates	ChEBI27959_s0;ChEBI50617;ChEBI50618;ChEBI140809_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27959_s0.sdf