CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44075_p7 (13322)

Formula C₇H₁₆NO₂

MW 146.21

InChIKey QVDXUKJJGUSGLS-YKEZJYMYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP -0.184

PSA 53.94

MR 41.0131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.51696

PM7_Total_Energy_ev -1846.48127

PM7_Electronic_Energy_ev -9939.50671

PM7_Dipole_Debye 5.29142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.175

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 198.49

PM7_COSMO_Volue_cubic_ang 202.24

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 15.175

PM7_Energy_Gap_ev 11.007

PM7_Global_Hardness_ev 5.5035

PM7_Global_Softness_ev 0.18170255292086854

PM7_Chemical_Potential_ev -9.6715

PM7_Electronigativity_ev 9.6715

PM7_Back_Donation_Energy_ev -1.375875

PM7_Electrophilicity_ev 8.498038725356592

OPENEYE_Name [(1~{S})-1-methoxycarbonyl-3-methyl-butyl]ammonium

SMILES C(=O)(C(CC(C)C)[NH3+])OC

Canonical_SMILES COC(=O)[C@H](CC(C)C)[NH3+]

InChI 1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/p+1/fC7H16NO2/h8H/q+1

InChI_3D 1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)/F:m/E:m/rA:26cCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates ChEBI44075_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.sdf

Formula	C₇H₁₆NO₂
MW	146.21
InChIKey	QVDXUKJJGUSGLS-YKEZJYMYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	-0.184
PSA	53.94
MR	41.0131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.51696
PM7_Total_Energy_ev	-1846.48127
PM7_Electronic_Energy_ev	-9939.50671
PM7_Dipole_Debye	5.29142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.175
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	198.49
PM7_COSMO_Volue_cubic_ang	202.24
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	15.175
PM7_Energy_Gap_ev	11.007
PM7_Global_Hardness_ev	5.5035
PM7_Global_Softness_ev	0.18170255292086854
PM7_Chemical_Potential_ev	-9.6715
PM7_Electronigativity_ev	9.6715
PM7_Back_Donation_Energy_ev	-1.375875
PM7_Electrophilicity_ev	8.498038725356592
OPENEYE_Name	[(1~{S})-1-methoxycarbonyl-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CC(C)C)[NH3+])OC
Canonical_SMILES	COC(=O)[C@H](CC(C)C)[NH3+]
InChI	1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/p+1/fC7H16NO2/h8H/q+1
InChI_3D	1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)/F:m/E:m/rA:26cCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	ChEBI44075_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p7.sdf