CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21884_p7 (7371)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey KLPJXDPPMSJWKI-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -0.3754

PSA 94.04

MR 44.8906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.44193

PM7_Total_Energy_ev -2306.88118

PM7_Electronic_Energy_ev -12056.66604

PM7_Dipole_Debye 9.71614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.446

PM7_COSMO_Area_square_ang 216.46

PM7_COSMO_Volue_cubic_ang 218.82

PM7_Electron_Affinity_ev -0.446

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.963

PM7_Global_Hardness_ev 4.9815

PM7_Global_Softness_ev 0.20074274816822243

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.245375

PM7_Electrophilicity_ev 2.064715472247315

OPENEYE_Name (2~{S})-2-azaniumyl-6-formamido-hexanoate

SMILES C(=O)NCCCCC(C(=O)[O-])[NH3+]

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

InChI 1/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/f/h8-9H

InChI_3D 1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s7;s1s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;1.134,-5.6962,0;1,-3.4641,0;.5,-2.5981,0;1.5,-4.3301,0;0,-1.7321,0;2,-5.1962,0;2.5,-6.0622,0;-.5,-.866,0;1,0,0;.2679,-5.1962,0;1.134,-6.6962,0;-.25,.433,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;.933,-2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.433,-1.9821,0;.433,-1.4821,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-1,-.866,0;2.75,-6.4952,0;

Duplicates ChEBI21884_p7;ChEBI182422_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	KLPJXDPPMSJWKI-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-0.3754
PSA	94.04
MR	44.8906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.44193
PM7_Total_Energy_ev	-2306.88118
PM7_Electronic_Energy_ev	-12056.66604
PM7_Dipole_Debye	9.71614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.446
PM7_COSMO_Area_square_ang	216.46
PM7_COSMO_Volue_cubic_ang	218.82
PM7_Electron_Affinity_ev	-0.446
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.963
PM7_Global_Hardness_ev	4.9815
PM7_Global_Softness_ev	0.20074274816822243
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.245375
PM7_Electrophilicity_ev	2.064715472247315
OPENEYE_Name	(2~{S})-2-azaniumyl-6-formamido-hexanoate
SMILES	C(=O)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CNCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:m/E:m/rA:26cCCCCCCCN+NOOO-HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s7;s1s6;d1;d2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;1.134,-5.6962,0;1,-3.4641,0;.5,-2.5981,0;1.5,-4.3301,0;0,-1.7321,0;2,-5.1962,0;2.5,-6.0622,0;-.5,-.866,0;1,0,0;.2679,-5.1962,0;1.134,-6.6962,0;-.25,.433,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;.933,-2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.433,-1.9821,0;.433,-1.4821,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-1,-.866,0;2.75,-6.4952,0;
Duplicates	ChEBI21884_p7;ChEBI182422_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21884_p7.sdf