CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43983_s0_p7 (13305)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey XJODGRWDFZVTKW-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 1

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 -87.43073

PM7_Total_Energy_ev -1838.85338

PM7_Electronic_Energy_ev -9790.49709

PM7_Dipole_Debye 11.27897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 191.69

PM7_COSMO_Volue_cubic_ang 200.49

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 2.113522498690414

OPENEYE_Name (2~{S})-4-methyl-2-(methylammonio)pentanoate

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

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

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

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

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,.134,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI43983_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	XJODGRWDFZVTKW-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	1
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	-87.43073
PM7_Total_Energy_ev	-1838.85338
PM7_Electronic_Energy_ev	-9790.49709
PM7_Dipole_Debye	11.27897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	191.69
PM7_COSMO_Volue_cubic_ang	200.49
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	2.113522498690414
OPENEYE_Name	(2~{S})-4-methyl-2-(methylammonio)pentanoate
SMILES	C(=O)(C(CC(C)C)[NH2+]C)[O-]
Canonical_SMILES	C[NH2+][C@H](C(=O)O)CC(C)C
InChI	1/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,.134,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI43983_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43983_s0_p7.sdf