CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43312_p7 (13225)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey KSPIYJQBLVDRRI-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.3211

PSA 53.91

MR 41.5942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.66249

PM7_Total_Energy_ev -1838.74215

PM7_Electronic_Energy_ev -9889.46015

PM7_Dipole_Debye 10.98917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 188.42

PM7_COSMO_Volue_cubic_ang 197.61

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.108511610070877

OPENEYE_Name (2~{S},3~{S})-3-methyl-2-(methylammonio)pentanoate

SMILES C(=O)(C(C(C)CC)[NH2+]C)[O-]

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O)[NH2+]C)C

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

InChI_3D 1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5s6;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;-2.2321,.134,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI43312_p7;ChEBI64350_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	KSPIYJQBLVDRRI-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.3211
PSA	53.91
MR	41.5942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.66249
PM7_Total_Energy_ev	-1838.74215
PM7_Electronic_Energy_ev	-9889.46015
PM7_Dipole_Debye	10.98917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	188.42
PM7_COSMO_Volue_cubic_ang	197.61
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.108511610070877
OPENEYE_Name	(2~{S},3~{S})-3-methyl-2-(methylammonio)pentanoate
SMILES	C(=O)(C(C(C)CC)[NH2+]C)[O-]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)[NH2+]C)C
InChI	1/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5s6;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;-2.2321,.134,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI43312_p7;ChEBI64350_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p7.sdf