CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18317_p7 (6955)

Formula C₉H₁₅N₂O₅

MW 231.23

InChIKey KYVLWJXMCBZDRL-IQZLCXKINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP -1.168

PSA 131.34

MR 55.8874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.24135

PM7_Total_Energy_ev -3160.11141

PM7_Electronic_Energy_ev -19008.27754

PM7_Dipole_Debye 9.23191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.842

PM7_LUMO_Energy_ev 3.293

PM7_COSMO_Area_square_ang 245.13

PM7_COSMO_Volue_cubic_ang 270.81

PM7_Electron_Affinity_ev -3.293

PM7_Ionization_Energy_ev 5.842

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -1.2745

PM7_Electronigativity_ev 1.2745

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 0.17781611932129174

OPENEYE_Name (2~{S},6~{S})-2-acetamido-6-azaniumyl-heptanedioate

SMILES C(=O)(C)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]

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

InChI 1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1

InChI_3D 1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,9,2,3,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NO-O-OOOHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;/rC:;3.9641,.5981,0;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;2.5981,.2321,0;.866,1.2321,0;3.4641,-.2679,0;0,1.7321,0;4.3301,-.7679,0;-.5,.866,0;4.9641,.5981,0;-.866,3.2321,0;1,0,0;3.4641,1.4641,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;1.9821,1.1651,0;2.3481,-.201,0;2.8481,.6651,0;.616,.799,0;1.116,1.6651,0;3.2141,-.701,0;.25,2.1651,0;4.0801,-1.201,0;4.5801,-.3349,0;-1,.866,0;4.7631,-1.0179,0;

Duplicates ChEBI18317_p7;ChEBI49004_p7;ChEBI58767

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.sdf

Formula	C₉H₁₅N₂O₅
MW	231.23
InChIKey	KYVLWJXMCBZDRL-IQZLCXKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	-1.168
PSA	131.34
MR	55.8874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.24135
PM7_Total_Energy_ev	-3160.11141
PM7_Electronic_Energy_ev	-19008.27754
PM7_Dipole_Debye	9.23191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.842
PM7_LUMO_Energy_ev	3.293
PM7_COSMO_Area_square_ang	245.13
PM7_COSMO_Volue_cubic_ang	270.81
PM7_Electron_Affinity_ev	-3.293
PM7_Ionization_Energy_ev	5.842
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-1.2745
PM7_Electronigativity_ev	1.2745
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	0.17781611932129174
OPENEYE_Name	(2~{S},6~{S})-2-acetamido-6-azaniumyl-heptanedioate
SMILES	C(=O)(C)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1
InChI_3D	1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,9,2,3,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NO-O-OOOHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;/rC:;3.9641,.5981,0;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;2.5981,.2321,0;.866,1.2321,0;3.4641,-.2679,0;0,1.7321,0;4.3301,-.7679,0;-.5,.866,0;4.9641,.5981,0;-.866,3.2321,0;1,0,0;3.4641,1.4641,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;1.9821,1.1651,0;2.3481,-.201,0;2.8481,.6651,0;.616,.799,0;1.116,1.6651,0;3.2141,-.701,0;.25,2.1651,0;4.0801,-1.201,0;4.5801,-.3349,0;-1,.866,0;4.7631,-1.0179,0;
Duplicates	ChEBI18317_p7;ChEBI49004_p7;ChEBI58767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p7.sdf