CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01579_p0 (1804)

Formula C₁₂H₁₇NO

MW 191.27

InChIKey MFOCDFTXLCYLKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.0161

PSA 12.47

MR 61.225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.63454

PM7_Total_Energy_ev -2184.35419

PM7_Electronic_Energy_ev -14149.74043

PM7_Dipole_Debye 1.76321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 230.7

PM7_COSMO_Volue_cubic_ang 254.19

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.066727626892253

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

SMILES c1ccc(cc1)C2C(N(CCO2)C)C

Canonical_SMILES C[C@@H]1N(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

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/t10-,12+/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,7,8,10,6,9,13,14/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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,-1.4975,0;.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;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;

Duplicates DB01579_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.sdf

Formula	C₁₂H₁₇NO
MW	191.27
InChIKey	MFOCDFTXLCYLKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.0161
PSA	12.47
MR	61.225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.63454
PM7_Total_Energy_ev	-2184.35419
PM7_Electronic_Energy_ev	-14149.74043
PM7_Dipole_Debye	1.76321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	230.7
PM7_COSMO_Volue_cubic_ang	254.19
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.066727626892253
OPENEYE_Name	(2~{S},3~{S},4~{S})-3,4-dimethyl-2-phenyl-morpholine
SMILES	c1ccc(cc1)C2C(N(CCO2)C)C
Canonical_SMILES	C[C@@H]1N(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
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/t10-,12+/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,7,8,10,6,9,13,14/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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,-1.4975,0;.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;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;
Duplicates	DB01579_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01579_p0.sdf