CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32537_p7 (10321)

Formula C₆H₁₄NO₃

MW 148.18

InChIKey WPJRFCZKZXBUNI-ONHNTSEMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -2.0724

PSA 85.17

MR 37.4447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.72557

PM7_Total_Energy_ev -1991.55933

PM7_Electronic_Energy_ev -10397.00914

PM7_Dipole_Debye 8.55792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.189

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 177.98

PM7_COSMO_Volue_cubic_ang 186.8

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 14.189

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -9.0715

PM7_Electronigativity_ev 9.0715

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 8.0402649975574

OPENEYE_Name [(1~{R},2~{S},3~{S})-2,3-dihydroxy-1-(2-oxoethyl)butyl]ammonium

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

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

InChI 1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/fC6H14NO3/h7H/q+1

InChI_3D 1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/t4-,5+,6+/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7,8,9,10/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s7;s9;s10;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.299,-3.2141,0;-.201,-2.8481,0;-2.299,-.9821,0;

Duplicates ChEBI32537_p7;ChEBI32539_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.sdf

Formula	C₆H₁₄NO₃
MW	148.18
InChIKey	WPJRFCZKZXBUNI-ONHNTSEMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-2.0724
PSA	85.17
MR	37.4447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.72557
PM7_Total_Energy_ev	-1991.55933
PM7_Electronic_Energy_ev	-10397.00914
PM7_Dipole_Debye	8.55792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.189
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	177.98
PM7_COSMO_Volue_cubic_ang	186.8
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	14.189
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-9.0715
PM7_Electronigativity_ev	9.0715
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	8.0402649975574
OPENEYE_Name	[(1~{R},2~{S},3~{S})-2,3-dihydroxy-1-(2-oxoethyl)butyl]ammonium
SMILES	C(=O)CC(C(C(C)O)O)[NH3+]
Canonical_SMILES	C[C@@H]([C@H]([C@H]([NH3+])CC=O)O)O
InChI	1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/fC6H14NO3/h7H/q+1
InChI_3D	1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/t4-,5+,6+/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7,8,9,10/F:m/rA:24cCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s7;s9;s10;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.299,-3.2141,0;-.201,-2.8481,0;-2.299,-.9821,0;
Duplicates	ChEBI32537_p7;ChEBI32539_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p7.sdf