CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00193_s0_p0 (121)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey TVYLLZQTGLZFBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.6346

PSA 32.7

MR 78.1828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.29903

PM7_Total_Energy_ev -3079.34863

PM7_Electronic_Energy_ev -23915.34405

PM7_Dipole_Debye 1.69463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 298

PM7_COSMO_Volue_cubic_ang 352.09

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.1477541787579804

OPENEYE_Name (1~{R},2~{S})-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol

SMILES c1cc(cc(c1)OC)C2(CCCCC2CN(C)C)O

Canonical_SMILES COc1cccc(c1)[C@@]1(O)CCCC[C@H]1CN(C)C

InChI 1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3

InChI_3D 1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16-/m0/s1

AuxInfo 1/0/N:13,14,15,7,8,1,9,2,3,10,4,16,5,11,6,12,17,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s5s10s11;;;;s11;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3615,-.0296,0;3.7205,.738,0;4.0226,-.9705,0;2.7306,.563,0;3.0328,-1.1455,0;2.3818,-.3797,0;4.965,-3.8985,0;3.3389,-4.495,0;-.866,3.5104,0;3.6354,-2.7885,0;3.9798,-3.7273,0;1.2602,-1.7231,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7948,-.2789,0;4.683,.3533,0;4.1538,.9874,0;3.5497,1.208,0;4.0234,-1.4705,0;4.5153,-1.0561,0;2.7314,1.063,0;2.2385,.6515,0;2.6009,-1.3974,0;5.0506,-3.4059,0;4.8794,-4.3912,0;5.4576,-3.9841,0;3.7227,-4.8154,0;3.0184,-4.8788,0;2.9551,-4.1745,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.1048,-2.6163,0;3.166,-2.9607,0;1.4324,-2.1925,0;

Duplicates DB00193_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	TVYLLZQTGLZFBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.6346
PSA	32.7
MR	78.1828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.29903
PM7_Total_Energy_ev	-3079.34863
PM7_Electronic_Energy_ev	-23915.34405
PM7_Dipole_Debye	1.69463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	298
PM7_COSMO_Volue_cubic_ang	352.09
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.1477541787579804
OPENEYE_Name	(1~{R},2~{S})-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
SMILES	c1cc(cc(c1)OC)C2(CCCCC2CN(C)C)O
Canonical_SMILES	COc1cccc(c1)[C@@]1(O)CCCC[C@H]1CN(C)C
InChI	1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
InChI_3D	1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16-/m0/s1
AuxInfo	1/0/N:13,14,15,7,8,1,9,2,3,10,4,16,5,11,6,12,17,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s5s10s11;;;;s11;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3615,-.0296,0;3.7205,.738,0;4.0226,-.9705,0;2.7306,.563,0;3.0328,-1.1455,0;2.3818,-.3797,0;4.965,-3.8985,0;3.3389,-4.495,0;-.866,3.5104,0;3.6354,-2.7885,0;3.9798,-3.7273,0;1.2602,-1.7231,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7948,-.2789,0;4.683,.3533,0;4.1538,.9874,0;3.5497,1.208,0;4.0234,-1.4705,0;4.5153,-1.0561,0;2.7314,1.063,0;2.2385,.6515,0;2.6009,-1.3974,0;5.0506,-3.4059,0;4.8794,-4.3912,0;5.4576,-3.9841,0;3.7227,-4.8154,0;3.0184,-4.8788,0;2.9551,-4.1745,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.1048,-2.6163,0;3.166,-2.9607,0;1.4324,-2.1925,0;
Duplicates	DB00193_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p0.sdf