CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34660_p0 (11145)

Formula C₃H₇N

MW 57.1

InChIKey HTJDQJBWANPRPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.8078

PSA 26.02

MR 17.1284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.0766

PM7_Total_Energy_ev -648.30827

PM7_Electronic_Energy_ev -2293.63808

PM7_Dipole_Debye 1.84071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev 2.305

PM7_COSMO_Area_square_ang 102.79

PM7_COSMO_Volue_cubic_ang 87.05

PM7_Electron_Affinity_ev -2.305

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 11.875

PM7_Global_Hardness_ev 5.9375

PM7_Global_Softness_ev 0.16842105263157894

PM7_Chemical_Potential_ev -3.6325

PM7_Electronigativity_ev 3.6325

PM7_Back_Donation_Energy_ev -1.484375

PM7_Electrophilicity_ev 1.1111626315789473

OPENEYE_Name cyclopropanamine

SMILES C1CC1N

Canonical_SMILES NC1CC1

InChI 1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2

InChI_3D 1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:11nCCCNHHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.7361,1.3395,0;-.1796,2.0031,0;

Duplicates ChEBI34660_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.sdf

Formula	C₃H₇N
MW	57.1
InChIKey	HTJDQJBWANPRPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.8078
PSA	26.02
MR	17.1284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.0766
PM7_Total_Energy_ev	-648.30827
PM7_Electronic_Energy_ev	-2293.63808
PM7_Dipole_Debye	1.84071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	2.305
PM7_COSMO_Area_square_ang	102.79
PM7_COSMO_Volue_cubic_ang	87.05
PM7_Electron_Affinity_ev	-2.305
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	11.875
PM7_Global_Hardness_ev	5.9375
PM7_Global_Softness_ev	0.16842105263157894
PM7_Chemical_Potential_ev	-3.6325
PM7_Electronigativity_ev	3.6325
PM7_Back_Donation_Energy_ev	-1.484375
PM7_Electrophilicity_ev	1.1111626315789473
OPENEYE_Name	cyclopropanamine
SMILES	C1CC1N
Canonical_SMILES	NC1CC1
InChI	1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2
InChI_3D	1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:11nCCCNHHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;s4;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-.7361,1.3395,0;-.1796,2.0031,0;
Duplicates	ChEBI34660_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p0.sdf