CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43312_p0 (13224)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey KSPIYJQBLVDRRI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 1.096

PSA 49.33

MR 40.3365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.32646

PM7_Total_Energy_ev -1839.60061

PM7_Electronic_Energy_ev -9867.02572

PM7_Dipole_Debye 3.24507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.884

PM7_COSMO_Area_square_ang 190.17

PM7_COSMO_Volue_cubic_ang 198.95

PM7_Electron_Affinity_ev -0.884

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 10.224

PM7_Global_Hardness_ev 5.112

PM7_Global_Softness_ev 0.19561815336463223

PM7_Chemical_Potential_ev -4.228

PM7_Electronigativity_ev 4.228

PM7_Back_Donation_Energy_ev -1.278

PM7_Electrophilicity_ev 1.748433489827856

OPENEYE_Name (2~{S},3~{S})-3-methyl-2-(methylamino)pentanoic acid

SMILES C(=O)(C(C(C)CC)NC)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O)NC)C

InChI 1/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(9,10)/F:2,3,4,5,7,6,1,8,10,9/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5s6;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-2.2321,-.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI43312_p0;ChEBI64350_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	KSPIYJQBLVDRRI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	1.096
PSA	49.33
MR	40.3365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.32646
PM7_Total_Energy_ev	-1839.60061
PM7_Electronic_Energy_ev	-9867.02572
PM7_Dipole_Debye	3.24507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.884
PM7_COSMO_Area_square_ang	190.17
PM7_COSMO_Volue_cubic_ang	198.95
PM7_Electron_Affinity_ev	-0.884
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	10.224
PM7_Global_Hardness_ev	5.112
PM7_Global_Softness_ev	0.19561815336463223
PM7_Chemical_Potential_ev	-4.228
PM7_Electronigativity_ev	4.228
PM7_Back_Donation_Energy_ev	-1.278
PM7_Electrophilicity_ev	1.748433489827856
OPENEYE_Name	(2~{S},3~{S})-3-methyl-2-(methylamino)pentanoic acid
SMILES	C(=O)(C(C(C)CC)NC)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)NC)C
InChI	1/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(9,10)/F:2,3,4,5,7,6,1,8,10,9/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5s6;s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-2.2321,-.866,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.4821,-.433,0;-1.9821,-1.299,0;-2.6651,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI43312_p0;ChEBI64350_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43312_p0.sdf