CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1456_p0 (346)

Formula C₃H₉NO₂

MW 91.11

InChIKey KQIGMPWTAHJUMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -1.0014

PSA 66.48

MR 21.566

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.83152

PM7_Total_Energy_ev -1266.67153

PM7_Electronic_Energy_ev -4883.74522

PM7_Dipole_Debye 3.47413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev 2.163

PM7_COSMO_Area_square_ang 129.5

PM7_COSMO_Volue_cubic_ang 118.02

PM7_Electron_Affinity_ev -2.163

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 12.08

PM7_Global_Hardness_ev 6.04

PM7_Global_Softness_ev 0.16556291390728478

PM7_Chemical_Potential_ev -3.877

PM7_Electronigativity_ev 3.877

PM7_Back_Donation_Energy_ev -1.51

PM7_Electrophilicity_ev 1.2442987582781457

OPENEYE_Name (2~{S})-3-aminopropane-1,2-diol

SMILES C(C(CO)O)N

Canonical_SMILES NC[C@@H](CO)O

InChI 1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2

InChI_3D 1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:15cCCCNOOHHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.25,.433,0;.567,1.25,0;

Duplicates ChEBI1456_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.sdf

Formula	C₃H₉NO₂
MW	91.11
InChIKey	KQIGMPWTAHJUMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-1.0014
PSA	66.48
MR	21.566
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.83152
PM7_Total_Energy_ev	-1266.67153
PM7_Electronic_Energy_ev	-4883.74522
PM7_Dipole_Debye	3.47413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	2.163
PM7_COSMO_Area_square_ang	129.5
PM7_COSMO_Volue_cubic_ang	118.02
PM7_Electron_Affinity_ev	-2.163
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	12.08
PM7_Global_Hardness_ev	6.04
PM7_Global_Softness_ev	0.16556291390728478
PM7_Chemical_Potential_ev	-3.877
PM7_Electronigativity_ev	3.877
PM7_Back_Donation_Energy_ev	-1.51
PM7_Electrophilicity_ev	1.2442987582781457
OPENEYE_Name	(2~{S})-3-aminopropane-1,2-diol
SMILES	C(C(CO)O)N
Canonical_SMILES	NC[C@@H](CO)O
InChI	1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
InChI_3D	1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:15cCCCNOOHHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.25,.433,0;.567,1.25,0;
Duplicates	ChEBI1456_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p0.sdf