CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184240_p7 (98971)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey AZMOQIQEIZNEFH-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 9

Unbranched_Chain 5

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 0.78

logP -0.195

PSA 91.24

MR 52.3989

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.06163

PM7_Total_Energy_ev -2702.15492

PM7_Electronic_Energy_ev -15923.43291

PM7_Dipole_Debye 9.11359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 237.72

PM7_COSMO_Volue_cubic_ang 254.32

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.48560207960644

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

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

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

InChI 1/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/f/h10H

InChI_3D 1S/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/p+1/t7-/m0/s1

AuxInfo 1/1/N:3,5,7,6,4,8,9,1,2,10,11,13,12,14/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s2s6;s9;d1;d2;s1;s2s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.634,-3.0981,0;3.6962,-4.5981,0;-.5,-.866,0;2.8301,-4.0981,0;-1,-1.7321,0;1.9641,-3.5981,0;1.0981,-3.0981,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;3.9462,-4.1651,0;3.4462,-5.0311,0;4.1292,-4.8481,0;-.933,-.616,0;-.067,-1.116,0;2.5801,-4.5311,0;3.0801,-3.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.7141,-4.0311,0;2.2141,-3.1651,0;.8481,-3.5311,0;1.3481,-2.6651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI184240_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	AZMOQIQEIZNEFH-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	9
Unbranched_Chain	5
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	0.78
logP	-0.195
PSA	91.24
MR	52.3989
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.06163
PM7_Total_Energy_ev	-2702.15492
PM7_Electronic_Energy_ev	-15923.43291
PM7_Dipole_Debye	9.11359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	237.72
PM7_COSMO_Volue_cubic_ang	254.32
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.48560207960644
OPENEYE_Name	(4~{S})-4-azaniumyl-5-butoxy-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)OCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCOC(=O)[C@H](CCC(=O)O)[NH3+]
InChI	1/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/f/h10H
InChI_3D	1S/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/p+1/t7-/m0/s1
AuxInfo	1/1/N:3,5,7,6,4,8,9,1,2,10,11,13,12,14/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s2s6;s9;d1;d2;s1;s2s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.634,-3.0981,0;3.6962,-4.5981,0;-.5,-.866,0;2.8301,-4.0981,0;-1,-1.7321,0;1.9641,-3.5981,0;1.0981,-3.0981,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;3.9462,-4.1651,0;3.4462,-5.0311,0;4.1292,-4.8481,0;-.933,-.616,0;-.067,-1.116,0;2.5801,-4.5311,0;3.0801,-3.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.7141,-4.0311,0;2.2141,-3.1651,0;.8481,-3.5311,0;1.3481,-2.6651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI184240_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p7.sdf