CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01579_p7 (1805)

Formula C₁₂H₁₈NO

MW 192.28

InChIKey MFOCDFTXLCYLKU-PKWPMFEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.2303

PSA 13.67

MR 62.1877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.22035

PM7_Total_Energy_ev -2191.56822

PM7_Electronic_Energy_ev -14456.31935

PM7_Dipole_Debye 10.86027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.6

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 233.45

PM7_COSMO_Volue_cubic_ang 259.62

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 12.6

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -8.3075

PM7_Electronigativity_ev 8.3075

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 8.038969860221316

OPENEYE_Name (2~{S},3~{S},4~{S})-3,4-dimethyl-2-phenyl-morpholin-4-ium

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

Canonical_SMILES C[C@@H]1[N@@H+](C)CCO[C@H]1c1ccccc1

InChI 1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/fC12H18NO/h13H/q+1

InChI_3D 1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,7,8,10,6,9,13,14/E:(4,5)(6,7)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;;s7s10s12;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/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;.2255,-1.2642,0;.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;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.1885,-.8808,0;

Duplicates DB01579_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.sdf

Formula	C₁₂H₁₈NO
MW	192.28
InChIKey	MFOCDFTXLCYLKU-PKWPMFEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.2303
PSA	13.67
MR	62.1877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.22035
PM7_Total_Energy_ev	-2191.56822
PM7_Electronic_Energy_ev	-14456.31935
PM7_Dipole_Debye	10.86027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.6
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	233.45
PM7_COSMO_Volue_cubic_ang	259.62
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	12.6
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-8.3075
PM7_Electronigativity_ev	8.3075
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	8.038969860221316
OPENEYE_Name	(2~{S},3~{S},4~{S})-3,4-dimethyl-2-phenyl-morpholin-4-ium
SMILES	c1ccc(cc1)C2C([NH+](CCO2)C)C
Canonical_SMILES	C[C@@H]1[N@@H+](C)CCO[C@H]1c1ccccc1
InChI	1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/fC12H18NO/h13H/q+1
InChI_3D	1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,7,8,10,6,9,13,14/E:(4,5)(6,7)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;;s7s10s12;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/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;.2255,-1.2642,0;.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;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;1.1885,-.8808,0;
Duplicates	DB01579_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p7.sdf