CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40935_p0 (12959)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey XABCFXXGZPWJQP-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP 0.3535

PSA 100.62

MR 37.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.96682

PM7_Total_Energy_ev -2254.02968

PM7_Electronic_Energy_ev -10878.93739

PM7_Dipole_Debye 2.62509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev 0.543

PM7_COSMO_Area_square_ang 190.59

PM7_COSMO_Volue_cubic_ang 193.23

PM7_Electron_Affinity_ev -0.543

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 2.151143821488843

OPENEYE_Name (3~{S})-3-aminohexanedioic acid

SMILES C(=O)(CCC(CC(=O)O)N)O

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

InChI 1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H

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)/t4-/m0/s1

AuxInfo 1/1/N:5,3,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:5,3,4,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s11;/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;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;-2.25,-5.6292,0;

Duplicates ChEBI40935_p0;ChEBI64303_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	XABCFXXGZPWJQP-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	0.3535
PSA	100.62
MR	37.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.96682
PM7_Total_Energy_ev	-2254.02968
PM7_Electronic_Energy_ev	-10878.93739
PM7_Dipole_Debye	2.62509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	0.543
PM7_COSMO_Area_square_ang	190.59
PM7_COSMO_Volue_cubic_ang	193.23
PM7_Electron_Affinity_ev	-0.543
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	2.151143821488843
OPENEYE_Name	(3~{S})-3-aminohexanedioic acid
SMILES	C(=O)(CCC(CC(=O)O)N)O
Canonical_SMILES	OC(=O)CC[C@@H](CC(=O)O)N
InChI	1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H
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)/t4-/m0/s1
AuxInfo	1/1/N:5,3,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:5,3,4,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s11;/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;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;-2.25,-5.6292,0;
Duplicates	ChEBI40935_p0;ChEBI64303_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040750-0000040999/ChEBI40935_p0.sdf