CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI857_s0_p7 (211)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey FIOHTMQGSFVHEZ-HGAYUNQONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

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 -4.65

logP -1.504

PSA 91.21

MR 38.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.69612

PM7_Total_Energy_ev -2242.0956

PM7_Electronic_Energy_ev -10809.61993

PM7_Dipole_Debye 4.32397

PM7_Point_Group C2

PM7_HOMO_Energy_ev -6.206

PM7_LUMO_Energy_ev 4.011

PM7_COSMO_Area_square_ang 186.32

PM7_COSMO_Volue_cubic_ang 193.11

PM7_Electron_Affinity_ev -4.011

PM7_Ionization_Energy_ev 6.206

PM7_Energy_Gap_ev 10.217

PM7_Global_Hardness_ev 5.1085

PM7_Global_Softness_ev 0.1957521777429774

PM7_Chemical_Potential_ev -1.0975

PM7_Electronigativity_ev 1.0975

PM7_Back_Donation_Energy_ev -1.277125

PM7_Electrophilicity_ev 0.11789236077126358

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

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

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

InChI 1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;-.75,-1.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;

Duplicates ChEBI857_s0_p7;ChEBI17560_s0_p7;ChEBI37027_p7;ChEBI37028_p7;ChEBI37029_p7;ChEBI37031_p7;ChEBI58934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	FIOHTMQGSFVHEZ-HGAYUNQONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
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	-4.65
logP	-1.504
PSA	91.21
MR	38.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.69612
PM7_Total_Energy_ev	-2242.0956
PM7_Electronic_Energy_ev	-10809.61993
PM7_Dipole_Debye	4.32397
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-6.206
PM7_LUMO_Energy_ev	4.011
PM7_COSMO_Area_square_ang	186.32
PM7_COSMO_Volue_cubic_ang	193.11
PM7_Electron_Affinity_ev	-4.011
PM7_Ionization_Energy_ev	6.206
PM7_Energy_Gap_ev	10.217
PM7_Global_Hardness_ev	5.1085
PM7_Global_Softness_ev	0.1957521777429774
PM7_Chemical_Potential_ev	-1.0975
PM7_Electronigativity_ev	1.0975
PM7_Back_Donation_Energy_ev	-1.277125
PM7_Electrophilicity_ev	0.11789236077126358
OPENEYE_Name	(2~{R})-2-[[(1~{R})-1-carboxylatoethyl]ammonio]propanoate
SMILES	C(=O)(C(C)[NH2+]C(C(=O)[O-])C)[O-]
Canonical_SMILES	C[C@H](C(=O)O)[NH2+][C@@H](C(=O)O)C
InChI	1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;-.75,-1.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;
Duplicates	ChEBI857_s0_p7;ChEBI17560_s0_p7;ChEBI37027_p7;ChEBI37028_p7;ChEBI37029_p7;ChEBI37031_p7;ChEBI58934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p7.sdf