CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180624_p7 (96428)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey QVAQMUAKTNUNLN-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP -0.1966

PSA 91.24

MR 52.4369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.21088

PM7_Total_Energy_ev -2702.82697

PM7_Electronic_Energy_ev -16051.70966

PM7_Dipole_Debye 11.63626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 236.83

PM7_COSMO_Volue_cubic_ang 254.13

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.447985705209657

OPENEYE_Name (4~{R})-4-azaniumyl-5-~{tert}-butoxy-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)OC(C)(C)C)[NH3+])[O-]

Canonical_SMILES [NH3+][C@@H](C(=O)OC(C)(C)C)CCC(=O)O

InChI 1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/f/h10H

InChI_3D 1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/p+1/t6-/m1/s1

AuxInfo 1/1/N:3,4,5,7,6,8,1,2,9,10,11,13,12,14/E:(1,2,3)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.634,-3.0981,0;1.9641,-3.5981,0;.5981,-3.9641,0;1.5981,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.0981,-3.0981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;2.2141,-3.1651,0;1.7141,-4.0311,0;2.3971,-3.8481,0;.1651,-3.7141,0;1.0311,-4.2141,0;.3481,-4.3971,0;1.1651,-1.9821,0;2.0311,-2.4821,0;1.8481,-1.799,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI180624_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	QVAQMUAKTNUNLN-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	-0.1966
PSA	91.24
MR	52.4369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.21088
PM7_Total_Energy_ev	-2702.82697
PM7_Electronic_Energy_ev	-16051.70966
PM7_Dipole_Debye	11.63626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	236.83
PM7_COSMO_Volue_cubic_ang	254.13
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.447985705209657
OPENEYE_Name	(4~{R})-4-azaniumyl-5-~{tert}-butoxy-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)OC(C)(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@@H](C(=O)OC(C)(C)C)CCC(=O)O
InChI	1/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/f/h10H
InChI_3D	1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/p+1/t6-/m1/s1
AuxInfo	1/1/N:3,4,5,7,6,8,1,2,9,10,11,13,12,14/E:(1,2,3)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s8;d1;d2;s1;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;-.634,-3.0981,0;1.9641,-3.5981,0;.5981,-3.9641,0;1.5981,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.0981,-3.0981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;2.2141,-3.1651,0;1.7141,-4.0311,0;2.3971,-3.8481,0;.1651,-3.7141,0;1.0311,-4.2141,0;.3481,-4.3971,0;1.1651,-1.9821,0;2.0311,-2.4821,0;1.8481,-1.799,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI180624_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180624_p7.sdf