CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15602_p7 (5005)

Formula C₈H₁₄NO₄

MW 188.2

InChIKey AMDDRMIFTJHJGD-VEZOLPOGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP -0.7238

PSA 91.21

MR 48.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.13906

PM7_Total_Energy_ev -2541.80341

PM7_Electronic_Energy_ev -13922.39704

PM7_Dipole_Debye 9.99147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.162

PM7_LUMO_Energy_ev 3.868

PM7_COSMO_Area_square_ang 220.85

PM7_COSMO_Volue_cubic_ang 235.03

PM7_Electron_Affinity_ev -3.868

PM7_Ionization_Energy_ev 6.162

PM7_Energy_Gap_ev 10.03

PM7_Global_Hardness_ev 5.015

PM7_Global_Softness_ev 0.19940179461615154

PM7_Chemical_Potential_ev -1.147

PM7_Electronigativity_ev 1.147

PM7_Back_Donation_Energy_ev -1.25375

PM7_Electrophilicity_ev 0.13116739780658027

OPENEYE_Name (2~{S})-2-[[(1~{R})-1-carboxylatoethyl]ammonio]pentanoate

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

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

InChI 1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1

InChI_3D 1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p+1/t5-,6+/m1/s1

AuxInfo 1/1/N:3,4,5,6,8,7,2,1,9,12,13,10,11/E:(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+O-OOO-HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s6;s2s4;s7s8;s1;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;-2.7321,-.7321,0;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-2.2321,.134,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.7321,0;-2.2321,-1.5981,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.9821,.567,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI15602_p7;ChEBI49259_p7;ChEBI58799

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.sdf

Formula	C₈H₁₄NO₄
MW	188.2
InChIKey	AMDDRMIFTJHJGD-VEZOLPOGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	-0.7238
PSA	91.21
MR	48.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.13906
PM7_Total_Energy_ev	-2541.80341
PM7_Electronic_Energy_ev	-13922.39704
PM7_Dipole_Debye	9.99147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.162
PM7_LUMO_Energy_ev	3.868
PM7_COSMO_Area_square_ang	220.85
PM7_COSMO_Volue_cubic_ang	235.03
PM7_Electron_Affinity_ev	-3.868
PM7_Ionization_Energy_ev	6.162
PM7_Energy_Gap_ev	10.03
PM7_Global_Hardness_ev	5.015
PM7_Global_Softness_ev	0.19940179461615154
PM7_Chemical_Potential_ev	-1.147
PM7_Electronigativity_ev	1.147
PM7_Back_Donation_Energy_ev	-1.25375
PM7_Electrophilicity_ev	0.13116739780658027
OPENEYE_Name	(2~{S})-2-[[(1~{R})-1-carboxylatoethyl]ammonio]pentanoate
SMILES	C(=O)(C(CCC)[NH2+]C(C(=O)[O-])C)[O-]
Canonical_SMILES	C[C@@H]([NH2+][C@H](C(=O)O)CCC)C(=O)O
InChI	1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h9H/q-1
InChI_3D	1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p+1/t5-,6+/m1/s1
AuxInfo	1/1/N:3,4,5,6,8,7,2,1,9,12,13,10,11/E:(10,11)(12,13)/F:m/E:m/rA:27cCCCCCCCCN+O-OOO-HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s6;s2s4;s7s8;s1;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;/rC:;-2.7321,-.7321,0;2.0981,-2.366,0;-3.0981,.634,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-2.2321,.134,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.7321,0;-2.2321,-1.5981,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.9821,.567,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI15602_p7;ChEBI49259_p7;ChEBI58799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p7.sdf