CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190702_p7 (2532952)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey UXUXKAFWWBQGQN-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -0.7779

PSA 80.21

MR 52.4932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.11243

PM7_Total_Energy_ev -2701.22177

PM7_Electronic_Energy_ev -15811.25401

PM7_Dipole_Debye 20.42903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 243.88

PM7_COSMO_Volue_cubic_ang 259.36

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 3.0318142742757317

OPENEYE_Name 3-[[(1~{R})-1-methoxycarbonyl-2-methyl-propyl]ammonio]propanoate

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

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

InChI 1/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/f/h10H

InChI_3D 1S/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/p+1/t8-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s4s8;s7s8;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:;2.5981,-1.5,0;2.4641,-3.7321,0;3.8301,-3.366,0;4.0981,-.634,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;1,0,0;2.0981,-.634,0;-.5,.866,0;3.5981,-1.5,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;4.5311,-.884,0;3.6651,-.384,0;4.3481,-.201,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;

Duplicates CHEMBL5190702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	UXUXKAFWWBQGQN-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-0.7779
PSA	80.21
MR	52.4932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.11243
PM7_Total_Energy_ev	-2701.22177
PM7_Electronic_Energy_ev	-15811.25401
PM7_Dipole_Debye	20.42903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	243.88
PM7_COSMO_Volue_cubic_ang	259.36
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	3.0318142742757317
OPENEYE_Name	3-[[(1~{R})-1-methoxycarbonyl-2-methyl-propyl]ammonio]propanoate
SMILES	C(=O)(CC[NH2+]C(C(=O)OC)C(C)C)[O-]
Canonical_SMILES	COC(=O)[C@@H](C(C)C)[NH2+]CCC(=O)O
InChI	1/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/f/h10H
InChI_3D	1S/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/p+1/t8-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:m/E:m/rA:31cCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s4s8;s7s8;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:;2.5981,-1.5,0;2.4641,-3.7321,0;3.8301,-3.366,0;4.0981,-.634,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;1,0,0;2.0981,-.634,0;-.5,.866,0;3.5981,-1.5,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;4.5311,-.884,0;3.6651,-.384,0;4.3481,-.201,0;-.75,-1.299,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;
Duplicates	CHEMBL5190702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p7.sdf