CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194580_p7 (107751)

Formula C₆H₁₅N₂O

MW 131.2

InChIKey RWIVICVCHVMHMU-WBYAYPKTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -1.5016

PSA 40.11

MR 40.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.49281

PM7_Total_Energy_ev -1599.89389

PM7_Electronic_Energy_ev -8485.50611

PM7_Dipole_Debye 17.07135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.424

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 177.32

PM7_COSMO_Volue_cubic_ang 175.21

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 12.424

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -8.2885

PM7_Electronigativity_ev 8.2885

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 8.306037026961674

OPENEYE_Name 2-morpholinoethylammonium

SMILES C1COCCN1CC[NH3+]

Canonical_SMILES [NH3+]CCN1CCOCC1

InChI 1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2/p+1/fC6H15N2O/h7H/q+1

InChI_3D 1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2/p+1

AuxInfo 1/1/N:6,5,1,2,3,4,8,7,9/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;s6;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;

Duplicates ChEBI194580_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.sdf

Formula	C₆H₁₅N₂O
MW	131.2
InChIKey	RWIVICVCHVMHMU-WBYAYPKTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-1.5016
PSA	40.11
MR	40.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.49281
PM7_Total_Energy_ev	-1599.89389
PM7_Electronic_Energy_ev	-8485.50611
PM7_Dipole_Debye	17.07135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.424
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	177.32
PM7_COSMO_Volue_cubic_ang	175.21
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	12.424
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-8.2885
PM7_Electronigativity_ev	8.2885
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	8.306037026961674
OPENEYE_Name	2-morpholinoethylammonium
SMILES	C1COCCN1CC[NH3+]
Canonical_SMILES	[NH3+]CCN1CCOCC1
InChI	1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2/p+1/fC6H15N2O/h7H/q+1
InChI_3D	1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2/p+1
AuxInfo	1/1/N:6,5,1,2,3,4,8,7,9/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;s6;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;
Duplicates	ChEBI194580_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p7.sdf