CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48293_p0 (13931)

Formula C₆H₁₃NO

MW 115.17

InChIKey XBRDBODLCHKXHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.0124

PSA 23.47

MR 36.8148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.74149

PM7_Total_Energy_ev -1393.76213

PM7_Electronic_Energy_ev -6824.59998

PM7_Dipole_Debye 1.65648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev 2.471

PM7_COSMO_Area_square_ang 163.06

PM7_COSMO_Volue_cubic_ang 157.99

PM7_Electron_Affinity_ev -2.471

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 11.342

PM7_Global_Hardness_ev 5.671

PM7_Global_Softness_ev 0.17633574325515783

PM7_Chemical_Potential_ev -3.2

PM7_Electronigativity_ev 3.2

PM7_Back_Donation_Energy_ev -1.41775

PM7_Electrophilicity_ev 0.902839005466408

OPENEYE_Name 2-pyrrolidin-1-ylethanol

SMILES C1CCN(C1)CCO

Canonical_SMILES OCCN1CCCC1

InChI 1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2

InChI_3D 1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:21nCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.0628,4.7919,0;

Duplicates ChEBI48293_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.sdf

Formula	C₆H₁₃NO
MW	115.17
InChIKey	XBRDBODLCHKXHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.0124
PSA	23.47
MR	36.8148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.74149
PM7_Total_Energy_ev	-1393.76213
PM7_Electronic_Energy_ev	-6824.59998
PM7_Dipole_Debye	1.65648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	2.471
PM7_COSMO_Area_square_ang	163.06
PM7_COSMO_Volue_cubic_ang	157.99
PM7_Electron_Affinity_ev	-2.471
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	11.342
PM7_Global_Hardness_ev	5.671
PM7_Global_Softness_ev	0.17633574325515783
PM7_Chemical_Potential_ev	-3.2
PM7_Electronigativity_ev	3.2
PM7_Back_Donation_Energy_ev	-1.41775
PM7_Electrophilicity_ev	0.902839005466408
OPENEYE_Name	2-pyrrolidin-1-ylethanol
SMILES	C1CCN(C1)CCO
Canonical_SMILES	OCCN1CCCC1
InChI	1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
InChI_3D	1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:21nCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.0628,4.7919,0;
Duplicates	ChEBI48293_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p0.sdf