CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34660_p7 (11146)

Formula C₃H₈N

MW 58.1

InChIKey HTJDQJBWANPRPF-FOGNXGNNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP -0.6093

PSA 27.64

MR 18.3861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.29353

PM7_Total_Energy_ev -654.94749

PM7_Electronic_Energy_ev -2450.35251

PM7_Dipole_Debye 5.27743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.843

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 104.59

PM7_COSMO_Volue_cubic_ang 88.77

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 16.843

PM7_Energy_Gap_ev 12.702

PM7_Global_Hardness_ev 6.351

PM7_Global_Softness_ev 0.1574555188159345

PM7_Chemical_Potential_ev -10.492

PM7_Electronigativity_ev 10.492

PM7_Back_Donation_Energy_ev -1.58775

PM7_Electrophilicity_ev 8.666514249724452

OPENEYE_Name cyclopropylammonium

SMILES C1CC1[NH3+]

Canonical_SMILES [NH3+]C1CC1

InChI 1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1/fC3H8N/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:12nCCCN+HHHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;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;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;

Duplicates ChEBI34660_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.sdf

Formula	C₃H₈N
MW	58.1
InChIKey	HTJDQJBWANPRPF-FOGNXGNNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	-0.6093
PSA	27.64
MR	18.3861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.29353
PM7_Total_Energy_ev	-654.94749
PM7_Electronic_Energy_ev	-2450.35251
PM7_Dipole_Debye	5.27743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.843
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	104.59
PM7_COSMO_Volue_cubic_ang	88.77
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	16.843
PM7_Energy_Gap_ev	12.702
PM7_Global_Hardness_ev	6.351
PM7_Global_Softness_ev	0.1574555188159345
PM7_Chemical_Potential_ev	-10.492
PM7_Electronigativity_ev	10.492
PM7_Back_Donation_Energy_ev	-1.58775
PM7_Electrophilicity_ev	8.666514249724452
OPENEYE_Name	cyclopropylammonium
SMILES	C1CC1[NH3+]
Canonical_SMILES	[NH3+]C1CC1
InChI	1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1/fC3H8N/h4H/q+1
InChI_3D	1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1
AuxInfo	1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:12nCCCN+HHHHHHHH/rB:s1;s1s2;s3;s1;s1;s2;s2;s3;s4;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;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;
Duplicates	ChEBI34660_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34660_p7.sdf