CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15675_p0 (5075)

Formula C₃H₉NO

MW 75.11

InChIKey HXKKHQJGJAFBHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.0262

PSA 46.25

MR 20.4042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.85154

PM7_Total_Energy_ev -971.74894

PM7_Electronic_Energy_ev -3679.14097

PM7_Dipole_Debye 3.62416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 2.531

PM7_COSMO_Area_square_ang 119.65

PM7_COSMO_Volue_cubic_ang 106.9

PM7_Electron_Affinity_ev -2.531

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 12.244

PM7_Global_Hardness_ev 6.122

PM7_Global_Softness_ev 0.1633453119895459

PM7_Chemical_Potential_ev -3.591

PM7_Electronigativity_ev 3.591

PM7_Back_Donation_Energy_ev -1.5305

PM7_Electrophilicity_ev 1.0531918490689318

OPENEYE_Name (2~{R})-1-aminopropan-2-ol

SMILES CC(CN)O

Canonical_SMILES C[C@H](CN)O

InChI 1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

InChI_3D 1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:14cCCCNOHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-1.25,.567,0;

Duplicates ChEBI15675_p0;ChEBI19030_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.sdf

Formula	C₃H₉NO
MW	75.11
InChIKey	HXKKHQJGJAFBHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.0262
PSA	46.25
MR	20.4042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.85154
PM7_Total_Energy_ev	-971.74894
PM7_Electronic_Energy_ev	-3679.14097
PM7_Dipole_Debye	3.62416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	2.531
PM7_COSMO_Area_square_ang	119.65
PM7_COSMO_Volue_cubic_ang	106.9
PM7_Electron_Affinity_ev	-2.531
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	12.244
PM7_Global_Hardness_ev	6.122
PM7_Global_Softness_ev	0.1633453119895459
PM7_Chemical_Potential_ev	-3.591
PM7_Electronigativity_ev	3.591
PM7_Back_Donation_Energy_ev	-1.5305
PM7_Electrophilicity_ev	1.0531918490689318
OPENEYE_Name	(2~{R})-1-aminopropan-2-ol
SMILES	CC(CN)O
Canonical_SMILES	C[C@H](CN)O
InChI	1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
InChI_3D	1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:14cCCCNOHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-1.25,.567,0;
Duplicates	ChEBI15675_p0;ChEBI19030_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15675_p0.sdf