CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48293_p7 (13932)

Formula C₆H₁₄NO

MW 116.18

InChIKey XBRDBODLCHKXHI-NMUYMVPUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.2266

PSA 24.67

MR 37.7775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.08656

PM7_Total_Energy_ev -1400.8496

PM7_Electronic_Energy_ev -7070.12743

PM7_Dipole_Debye 3.20953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.547

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 165.31

PM7_COSMO_Volue_cubic_ang 162.92

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 14.547

PM7_Energy_Gap_ev 10.399

PM7_Global_Hardness_ev 5.1995

PM7_Global_Softness_ev 0.19232618521011635

PM7_Chemical_Potential_ev -9.3475

PM7_Electronigativity_ev 9.3475

PM7_Back_Donation_Energy_ev -1.299875

PM7_Electrophilicity_ev 8.40232293970574

OPENEYE_Name 2-pyrrolidin-1-ium-1-ylethanol

SMILES C1CC[NH+](C1)CCO

Canonical_SMILES OCC[NH+]1CCCC1

InChI 1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1/fC6H14NO/h7H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.5033,4.2189,0;.835,1.9145,0;

Duplicates ChEBI48293_p7;ChEBI48296_m2;ChEBI48312

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.sdf

Formula	C₆H₁₄NO
MW	116.18
InChIKey	XBRDBODLCHKXHI-NMUYMVPUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.2266
PSA	24.67
MR	37.7775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.08656
PM7_Total_Energy_ev	-1400.8496
PM7_Electronic_Energy_ev	-7070.12743
PM7_Dipole_Debye	3.20953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.547
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	165.31
PM7_COSMO_Volue_cubic_ang	162.92
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	14.547
PM7_Energy_Gap_ev	10.399
PM7_Global_Hardness_ev	5.1995
PM7_Global_Softness_ev	0.19232618521011635
PM7_Chemical_Potential_ev	-9.3475
PM7_Electronigativity_ev	9.3475
PM7_Back_Donation_Energy_ev	-1.299875
PM7_Electrophilicity_ev	8.40232293970574
OPENEYE_Name	2-pyrrolidin-1-ium-1-ylethanol
SMILES	C1CC[NH+](C1)CCO
Canonical_SMILES	OCC[NH+]1CCCC1
InChI	1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1/fC6H14NO/h7H/q+1
InChI_3D	1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-2.5033,4.2189,0;.835,1.9145,0;
Duplicates	ChEBI48293_p7;ChEBI48296_m2;ChEBI48312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48293_p7.sdf