CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40935_p7 (12960)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey XABCFXXGZPWJQP-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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -1.0636

PSA 102.24

MR 38.4647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.54032

PM7_Total_Energy_ev -2242.33362

PM7_Electronic_Energy_ev -10898.20338

PM7_Dipole_Debye 3.57801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.019

PM7_LUMO_Energy_ev 4.918

PM7_COSMO_Area_square_ang 178.04

PM7_COSMO_Volue_cubic_ang 180.52

PM7_Electron_Affinity_ev -4.918

PM7_Ionization_Energy_ev 6.019

PM7_Energy_Gap_ev 10.937

PM7_Global_Hardness_ev 5.4685

PM7_Global_Softness_ev 0.1828655024229679

PM7_Chemical_Potential_ev -0.5505

PM7_Electronigativity_ev 0.5505

PM7_Back_Donation_Energy_ev -1.367125

PM7_Electrophilicity_ev 0.027708718112828015

OPENEYE_Name (3~{S})-3-azaniumylhexanedioate

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

Canonical_SMILES OC(=O)CC[C@@H](CC(=O)O)[NH3+]

InChI 1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p+1/t4-/m0/s1

AuxInfo 1/1/N:5,3,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;

Duplicates ChEBI40935_p7;ChEBI64303_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	XABCFXXGZPWJQP-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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-1.0636
PSA	102.24
MR	38.4647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.54032
PM7_Total_Energy_ev	-2242.33362
PM7_Electronic_Energy_ev	-10898.20338
PM7_Dipole_Debye	3.57801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.019
PM7_LUMO_Energy_ev	4.918
PM7_COSMO_Area_square_ang	178.04
PM7_COSMO_Volue_cubic_ang	180.52
PM7_Electron_Affinity_ev	-4.918
PM7_Ionization_Energy_ev	6.019
PM7_Energy_Gap_ev	10.937
PM7_Global_Hardness_ev	5.4685
PM7_Global_Softness_ev	0.1828655024229679
PM7_Chemical_Potential_ev	-0.5505
PM7_Electronigativity_ev	0.5505
PM7_Back_Donation_Energy_ev	-1.367125
PM7_Electrophilicity_ev	0.027708718112828015
OPENEYE_Name	(3~{S})-3-azaniumylhexanedioate
SMILES	C(=O)(CCC(CC(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@@H](CC(=O)O)[NH3+]
InChI	1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,3,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;
Duplicates	ChEBI40935_p7;ChEBI64303_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p7.sdf