CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27413 (7585)

Formula C₃H₆N₂

MW 70.09

InChIKey AGSPXMVUFBBBMO-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 1

Unbranched_Chain 5

Chiral_Centers 0

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 -0.76

logP 0.55908

PSA 49.81

MR 18.9914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.4538

PM7_Total_Energy_ev -821.31596

PM7_Electronic_Energy_ev -2809.42809

PM7_Dipole_Debye 3.56509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev 1.027

PM7_COSMO_Area_square_ang 117.16

PM7_COSMO_Volue_cubic_ang 100.07

PM7_Electron_Affinity_ev -1.027

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 11.16

PM7_Global_Hardness_ev 5.58

PM7_Global_Softness_ev 0.17921146953405018

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.395

PM7_Electrophilicity_ev 1.8575097670250895

OPENEYE_Name 3-aminopropanenitrile

SMILES C(#N)CCN

Canonical_SMILES NCCC#N

InChI 1/C3H6N2/c4-2-1-3-5/h1-2,4H2

InChI_3D 1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

AuxInfo 1/0/N:2,3,1,5,4/rA:11nCCCNNHHHHHH/rB:s1;s2;t1;s3;s2;s2;s3;s3;s5;s5;/rC:;1,0,0;2,0,0;-1,0,0;3,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3.25,.433,0;3.25,-.433,0;

Duplicates ChEBI27413;ChEBI91084_m2;ChEBI91084_m3;ChEBI91086_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.sdf

Formula	C₃H₆N₂
MW	70.09
InChIKey	AGSPXMVUFBBBMO-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	1
Unbranched_Chain	5
Chiral_Centers	0
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	-0.76
logP	0.55908
PSA	49.81
MR	18.9914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.4538
PM7_Total_Energy_ev	-821.31596
PM7_Electronic_Energy_ev	-2809.42809
PM7_Dipole_Debye	3.56509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	1.027
PM7_COSMO_Area_square_ang	117.16
PM7_COSMO_Volue_cubic_ang	100.07
PM7_Electron_Affinity_ev	-1.027
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	11.16
PM7_Global_Hardness_ev	5.58
PM7_Global_Softness_ev	0.17921146953405018
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.395
PM7_Electrophilicity_ev	1.8575097670250895
OPENEYE_Name	3-aminopropanenitrile
SMILES	C(#N)CCN
Canonical_SMILES	NCCC#N
InChI	1/C3H6N2/c4-2-1-3-5/h1-2,4H2
InChI_3D	1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
AuxInfo	1/0/N:2,3,1,5,4/rA:11nCCCNNHHHHHH/rB:s1;s2;t1;s3;s2;s2;s3;s3;s5;s5;/rC:;1,0,0;2,0,0;-1,0,0;3,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3.25,.433,0;3.25,-.433,0;
Duplicates	ChEBI27413;ChEBI91084_m2;ChEBI91084_m3;ChEBI91086_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27413.sdf