CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30630_s0_p7 (8905)

Formula C₃H₁₁N₂

MW 75.13

InChIKey AOHJOMMDDJHIJH-SHWUGTEGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.7242

PSA 53.66

MR 23.2075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.7769

PM7_Total_Energy_ev -882.72596

PM7_Electronic_Energy_ev -3741.52285

PM7_Dipole_Debye 7.16111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.629

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 125.73

PM7_COSMO_Volue_cubic_ang 114.25

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 13.629

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -8.827

PM7_Electronigativity_ev 8.827

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 8.11286224489796

OPENEYE_Name [(1~{R})-2-amino-1-methyl-ethyl]ammonium

SMILES CC(CN)[NH3+]

Canonical_SMILES C[C@@H]([NH3+])CN

InChI 1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/fC3H11N2/h5H/q+1

InChI_3D 1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/t3-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:16cCCCNN+HHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;0,2,0;0,1,0;0,3,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,1,0;.433,3.25,0;-.433,3.25,0;1,1.5,0;1,.5,0;1.5,1,0;

Duplicates ChEBI30630_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.sdf

Formula	C₃H₁₁N₂
MW	75.13
InChIKey	AOHJOMMDDJHIJH-SHWUGTEGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.7242
PSA	53.66
MR	23.2075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.7769
PM7_Total_Energy_ev	-882.72596
PM7_Electronic_Energy_ev	-3741.52285
PM7_Dipole_Debye	7.16111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.629
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	125.73
PM7_COSMO_Volue_cubic_ang	114.25
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	13.629
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-8.827
PM7_Electronigativity_ev	8.827
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	8.11286224489796
OPENEYE_Name	[(1~{R})-2-amino-1-methyl-ethyl]ammonium
SMILES	CC(CN)[NH3+]
Canonical_SMILES	C[C@@H]([NH3+])CN
InChI	1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/fC3H11N2/h5H/q+1
InChI_3D	1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/t3-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:16cCCCNN+HHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;0,2,0;0,1,0;0,3,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,1,0;.433,3.25,0;-.433,3.25,0;1,1.5,0;1,.5,0;1.5,1,0;
Duplicates	ChEBI30630_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30630_s0_p7.sdf