CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16440_p7 (5648)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey XLBVNMSMFQMKEY-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 7

Unbranched_Chain 2

Chiral_Centers 1

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 -2.57

logP -1.5024

PSA 91.21

MR 38.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.68841

PM7_Total_Energy_ev -2241.96248

PM7_Electronic_Energy_ev -10971.61272

PM7_Dipole_Debye 3.40501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.943

PM7_LUMO_Energy_ev 4.422

PM7_COSMO_Area_square_ang 182.11

PM7_COSMO_Volue_cubic_ang 187.48

PM7_Electron_Affinity_ev -4.422

PM7_Ionization_Energy_ev 5.943

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -0.7605

PM7_Electronigativity_ev 0.7605

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 0.0557993487698987

OPENEYE_Name (2~{S})-2-(methylammonio)pentanedioate

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

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

InChI 1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-.634,-3.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI16440_p7;ChEBI29083;ChEBI180974_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	XLBVNMSMFQMKEY-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	7
Unbranched_Chain	2
Chiral_Centers	1
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	-2.57
logP	-1.5024
PSA	91.21
MR	38.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.68841
PM7_Total_Energy_ev	-2241.96248
PM7_Electronic_Energy_ev	-10971.61272
PM7_Dipole_Debye	3.40501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.943
PM7_LUMO_Energy_ev	4.422
PM7_COSMO_Area_square_ang	182.11
PM7_COSMO_Volue_cubic_ang	187.48
PM7_Electron_Affinity_ev	-4.422
PM7_Ionization_Energy_ev	5.943
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-0.7605
PM7_Electronigativity_ev	0.7605
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	0.0557993487698987
OPENEYE_Name	(2~{S})-2-(methylammonio)pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])[NH2+]C)[O-]
Canonical_SMILES	C[NH2+][C@H](C(=O)O)CCC(=O)O
InChI	1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-.634,-3.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI16440_p7;ChEBI29083;ChEBI180974_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p7.sdf