CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194580_p0 (107750)

Formula C₆H₁₄N₂O

MW 130.19

InChIKey RWIVICVCHVMHMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -0.0845

PSA 38.49

MR 39.4454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.69383

PM7_Total_Energy_ev -1593.1257

PM7_Electronic_Energy_ev -8262.71818

PM7_Dipole_Debye 1.72574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev 2.182

PM7_COSMO_Area_square_ang 174.43

PM7_COSMO_Volue_cubic_ang 172.35

PM7_Electron_Affinity_ev -2.182

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 11.152

PM7_Global_Hardness_ev 5.576

PM7_Global_Softness_ev 0.1793400286944046

PM7_Chemical_Potential_ev -3.394

PM7_Electronigativity_ev 3.394

PM7_Back_Donation_Energy_ev -1.394

PM7_Electrophilicity_ev 1.0329300573888092

OPENEYE_Name 2-morpholinoethanamine

SMILES C1COCCN1CCN

Canonical_SMILES NCCN1CCOCC1

InChI 1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2

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

AuxInfo 1/0/N:6,5,1,2,3,4,8,7,9/E:(3,4)(5,6)/rA:23nCCCCCCNNOHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;s6;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;.4345,-3.7475,0;1.3005,-3.7475,0;

Duplicates ChEBI194580_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.sdf

Formula	C₆H₁₄N₂O
MW	130.19
InChIKey	RWIVICVCHVMHMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-0.0845
PSA	38.49
MR	39.4454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.69383
PM7_Total_Energy_ev	-1593.1257
PM7_Electronic_Energy_ev	-8262.71818
PM7_Dipole_Debye	1.72574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	2.182
PM7_COSMO_Area_square_ang	174.43
PM7_COSMO_Volue_cubic_ang	172.35
PM7_Electron_Affinity_ev	-2.182
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	11.152
PM7_Global_Hardness_ev	5.576
PM7_Global_Softness_ev	0.1793400286944046
PM7_Chemical_Potential_ev	-3.394
PM7_Electronigativity_ev	3.394
PM7_Back_Donation_Energy_ev	-1.394
PM7_Electrophilicity_ev	1.0329300573888092
OPENEYE_Name	2-morpholinoethanamine
SMILES	C1COCCN1CCN
Canonical_SMILES	NCCN1CCOCC1
InChI	1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
InChI_3D	1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
AuxInfo	1/0/N:6,5,1,2,3,4,8,7,9/E:(3,4)(5,6)/rA:23nCCCCCCNNOHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;s6;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;.4345,-3.7475,0;1.3005,-3.7475,0;
Duplicates	ChEBI194580_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194580_p0.sdf