CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32822 (10407)

Formula C₄H₁₀NO₃

MW 120.13

InChIKey AYFVYJQAPQTCCC-KYXUUTTGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP -1.9377

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.76828

PM7_Total_Energy_ev -1692.15209

PM7_Electronic_Energy_ev -7475.50515

PM7_Dipole_Debye 4.92098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.66

PM7_LUMO_Energy_ev -4.462

PM7_COSMO_Area_square_ang 150.53

PM7_COSMO_Volue_cubic_ang 145.27

PM7_Electron_Affinity_ev 4.462

PM7_Ionization_Energy_ev 15.66

PM7_Energy_Gap_ev 11.198

PM7_Global_Hardness_ev 5.599

PM7_Global_Softness_ev 0.1786033220217896

PM7_Chemical_Potential_ev -10.061

PM7_Electronigativity_ev 10.061

PM7_Back_Donation_Energy_ev -1.39975

PM7_Electrophilicity_ev 9.039446419003394

OPENEYE_Name [(1~{S},2~{R})-1-carboxy-2-hydroxy-propyl]ammonium

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

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

InChI 1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/fC4H10NO3/h5,7H/q+1

InChI_3D 1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:2,4,3,1,5,8,7,6/rA:18cCCCCN+OOOHHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;.116,-2.6651,0;

Duplicates ChEBI32822;ChEBI32828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.sdf

Formula	C₄H₁₀NO₃
MW	120.13
InChIKey	AYFVYJQAPQTCCC-KYXUUTTGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	-1.9377
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.76828
PM7_Total_Energy_ev	-1692.15209
PM7_Electronic_Energy_ev	-7475.50515
PM7_Dipole_Debye	4.92098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.66
PM7_LUMO_Energy_ev	-4.462
PM7_COSMO_Area_square_ang	150.53
PM7_COSMO_Volue_cubic_ang	145.27
PM7_Electron_Affinity_ev	4.462
PM7_Ionization_Energy_ev	15.66
PM7_Energy_Gap_ev	11.198
PM7_Global_Hardness_ev	5.599
PM7_Global_Softness_ev	0.1786033220217896
PM7_Chemical_Potential_ev	-10.061
PM7_Electronigativity_ev	10.061
PM7_Back_Donation_Energy_ev	-1.39975
PM7_Electrophilicity_ev	9.039446419003394
OPENEYE_Name	[(1~{S},2~{R})-1-carboxy-2-hydroxy-propyl]ammonium
SMILES	C(=O)(C(C(C)O)[NH3+])O
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/fC4H10NO3/h5,7H/q+1
InChI_3D	1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:2,4,3,1,5,8,7,6/rA:18cCCCCN+OOOHHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;.116,-2.6651,0;
Duplicates	ChEBI32822;ChEBI32828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32822.sdf