CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13669_p7 (11445)

Formula C₄H₁₀NO

MW 88.13

InChIKey YNAVUWVOSKDBBP-RROOVGBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 0.1492

PSA 25.84

MR 27.9924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.26236

PM7_Total_Energy_ev -1100.75981

PM7_Electronic_Energy_ev -4795.67587

PM7_Dipole_Debye 6.52369

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.829

PM7_LUMO_Energy_ev -4.366

PM7_COSMO_Area_square_ang 125.59

PM7_COSMO_Volue_cubic_ang 117.1

PM7_Electron_Affinity_ev 4.366

PM7_Ionization_Energy_ev 14.829

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -9.5975

PM7_Electronigativity_ev 9.5975

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 8.803594212940839

OPENEYE_Name morpholin-4-ium

SMILES C1COCC[NH2+]1

Canonical_SMILES C1COCC[NH2+]1

InChI 1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1/fC4H10NO/h5H/q+1

InChI_3D 1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:16nCCCCN+OHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.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;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates DB13669_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.sdf

Formula	C₄H₁₀NO
MW	88.13
InChIKey	YNAVUWVOSKDBBP-RROOVGBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	0.1492
PSA	25.84
MR	27.9924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.26236
PM7_Total_Energy_ev	-1100.75981
PM7_Electronic_Energy_ev	-4795.67587
PM7_Dipole_Debye	6.52369
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.829
PM7_LUMO_Energy_ev	-4.366
PM7_COSMO_Area_square_ang	125.59
PM7_COSMO_Volue_cubic_ang	117.1
PM7_Electron_Affinity_ev	4.366
PM7_Ionization_Energy_ev	14.829
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-9.5975
PM7_Electronigativity_ev	9.5975
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	8.803594212940839
OPENEYE_Name	morpholin-4-ium
SMILES	C1COCC[NH2+]1
Canonical_SMILES	C1COCC[NH2+]1
InChI	1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1/fC4H10NO/h5H/q+1
InChI_3D	1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:16nCCCCN+OHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.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;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	DB13669_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13669_p7.sdf