CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00830_s0_p7 (937)

Formula C₁₁H₁₆NO

MW 178.25

InChIKey OOBHFESNSZDWIU-MBGKGIAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 1.59

logP 2.279

PSA 25.84

MR 57.2864

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.15576

PM7_Total_Energy_ev -2041.71532

PM7_Electronic_Energy_ev -12757.24234

PM7_Dipole_Debye 11.59635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.671

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 217.64

PM7_COSMO_Volue_cubic_ang 236.7

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 12.671

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -8.294

PM7_Electronigativity_ev 8.294

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 7.858171807173863

OPENEYE_Name (2~{R},3~{R})-3-methyl-2-phenyl-morpholin-4-ium

SMILES c1ccc(cc1)C2C([NH2+]CCO2)C

Canonical_SMILES C[C@H]1[NH2+]CCO[C@@H]1c1ccccc1

InChI 1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/fC11H16NO/h12H/q+1

InChI_3D 1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11+/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,7,8,10,6,9,12,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s7s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;/rC:3.035,4.5337,0;3.677,3.767,0;2.049,4.3668,0;3.3295,2.8238,0;1.7015,3.4236,0;2.34,2.6473,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;3.2079,5.0029,0;4.1697,3.8526,0;1.7297,4.7516,0;3.6505,2.4404,0;1.2085,3.3402,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates DB00830_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.sdf

Formula	C₁₁H₁₆NO
MW	178.25
InChIKey	OOBHFESNSZDWIU-MBGKGIAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	1.59
logP	2.279
PSA	25.84
MR	57.2864
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.15576
PM7_Total_Energy_ev	-2041.71532
PM7_Electronic_Energy_ev	-12757.24234
PM7_Dipole_Debye	11.59635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.671
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	217.64
PM7_COSMO_Volue_cubic_ang	236.7
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	12.671
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-8.294
PM7_Electronigativity_ev	8.294
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	7.858171807173863
OPENEYE_Name	(2~{R},3~{R})-3-methyl-2-phenyl-morpholin-4-ium
SMILES	c1ccc(cc1)C2C([NH2+]CCO2)C
Canonical_SMILES	C[C@H]1[NH2+]CCO[C@@H]1c1ccccc1
InChI	1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/fC11H16NO/h12H/q+1
InChI_3D	1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11+/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,7,8,10,6,9,12,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s7s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;/rC:3.035,4.5337,0;3.677,3.767,0;2.049,4.3668,0;3.3295,2.8238,0;1.7015,3.4236,0;2.34,2.6473,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;3.2079,5.0029,0;4.1697,3.8526,0;1.7297,4.7516,0;3.6505,2.4404,0;1.2085,3.3402,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	DB00830_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p7.sdf