CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32837 (10409)

Formula C₃H₈NO₃

MW 106.1

InChIKey MTCFGRXMJLQNBG-JCPRTIHZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 -4.22

logP -2.3262

PSA 85.17

MR 23.4337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.26972

PM7_Total_Energy_ev -1541.97496

PM7_Electronic_Energy_ev -6099.50529

PM7_Dipole_Debye 4.17349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.923

PM7_LUMO_Energy_ev -4.597

PM7_COSMO_Area_square_ang 133.96

PM7_COSMO_Volue_cubic_ang 122.97

PM7_Electron_Affinity_ev 4.597

PM7_Ionization_Energy_ev 15.923

PM7_Energy_Gap_ev 11.326

PM7_Global_Hardness_ev 5.663

PM7_Global_Softness_ev 0.17658484901995408

PM7_Chemical_Potential_ev -10.26

PM7_Electronigativity_ev 10.26

PM7_Back_Donation_Energy_ev -1.41575

PM7_Electrophilicity_ev 9.294331626346459

OPENEYE_Name [(1~{S})-1-carboxy-2-hydroxy-ethyl]ammonium

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

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

InChI 1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/fC3H8NO3/h4,6H/q+1

InChI_3D 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:2,3,1,4,7,6,5/rA:15cCCCN+OOOHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;1.6651,-1.616,0;

Duplicates ChEBI32837;ChEBI32841;ChEBI32846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.sdf

Formula	C₃H₈NO₃
MW	106.1
InChIKey	MTCFGRXMJLQNBG-JCPRTIHZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	-4.22
logP	-2.3262
PSA	85.17
MR	23.4337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.26972
PM7_Total_Energy_ev	-1541.97496
PM7_Electronic_Energy_ev	-6099.50529
PM7_Dipole_Debye	4.17349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.923
PM7_LUMO_Energy_ev	-4.597
PM7_COSMO_Area_square_ang	133.96
PM7_COSMO_Volue_cubic_ang	122.97
PM7_Electron_Affinity_ev	4.597
PM7_Ionization_Energy_ev	15.923
PM7_Energy_Gap_ev	11.326
PM7_Global_Hardness_ev	5.663
PM7_Global_Softness_ev	0.17658484901995408
PM7_Chemical_Potential_ev	-10.26
PM7_Electronigativity_ev	10.26
PM7_Back_Donation_Energy_ev	-1.41575
PM7_Electrophilicity_ev	9.294331626346459
OPENEYE_Name	[(1~{S})-1-carboxy-2-hydroxy-ethyl]ammonium
SMILES	C(=O)(C(CO)[NH3+])O
Canonical_SMILES	OC[C@@H](C(=O)O)[NH3+]
InChI	1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/fC3H8NO3/h4,6H/q+1
InChI_3D	1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6/E:(6,7)/F:2,3,1,4,7,6,5/rA:15cCCCN+OOOHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;1.6651,-1.616,0;
Duplicates	ChEBI32837;ChEBI32841;ChEBI32846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32837.sdf