CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12728_s0_p0 (10515)

Formula C₁₉H₃₁N

MW 273.46

InChIKey MGNFYQILYYYUBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.5865

PSA 3.24

MR 93.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.4802

PM7_Total_Energy_ev -2939.23744

PM7_Electronic_Energy_ev -24131.17138

PM7_Dipole_Debye 1.69192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 343.34

PM7_COSMO_Volue_cubic_ang 393.97

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -3.999

PM7_Electronigativity_ev 3.999

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 1.8106885190217392

OPENEYE_Name 1-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]piperidine

SMILES c1cc(ccc1CC(C)CN2CCCCC2)C(C)(C)C

Canonical_SMILES C[C@@H](Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1

InChI 1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3

InChI_3D 1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:12,13,14,15,7,8,9,1,2,3,4,10,11,16,17,18,5,6,19,20/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;;;;s5;;s12s16s17;s6s13s14s15;s10s11s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-2.2475,5.8779,0;-2.2475,4.1429,0;-3.2527,5.8779,0;-3.2527,4.1429,0;-1.75,5.0104,0;-3.7604,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1,4.0104,0;-5.5104,6.0104,0;-5.5104,4.0104,0;-6.5104,5.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-5.5104,5.0104,0;0,2.0104,0;-1.9969,6.3105,0;-1.9969,3.7103,0;-3.5014,6.3116,0;-3.5014,3.7092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-5.0104,6.0104,0;-6.0104,6.0104,0;-5.5104,6.5104,0;-6.0104,4.0104,0;-5.0104,4.0104,0;-5.5104,3.5104,0;-6.5104,4.5104,0;-6.5104,5.5104,0;-7.0104,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;

Duplicates DB12728_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.sdf

Formula	C₁₉H₃₁N
MW	273.46
InChIKey	MGNFYQILYYYUBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.5865
PSA	3.24
MR	93.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.4802
PM7_Total_Energy_ev	-2939.23744
PM7_Electronic_Energy_ev	-24131.17138
PM7_Dipole_Debye	1.69192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	343.34
PM7_COSMO_Volue_cubic_ang	393.97
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-3.999
PM7_Electronigativity_ev	3.999
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	1.8106885190217392
OPENEYE_Name	1-[(2~{S})-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]piperidine
SMILES	c1cc(ccc1CC(C)CN2CCCCC2)C(C)(C)C
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1
InChI	1/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
InChI_3D	1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:12,13,14,15,7,8,9,1,2,3,4,10,11,16,17,18,5,6,19,20/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;;;;s5;;s12s16s17;s6s13s14s15;s10s11s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-2.2475,5.8779,0;-2.2475,4.1429,0;-3.2527,5.8779,0;-3.2527,4.1429,0;-1.75,5.0104,0;-3.7604,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1,4.0104,0;-5.5104,6.0104,0;-5.5104,4.0104,0;-6.5104,5.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-5.5104,5.0104,0;0,2.0104,0;-1.9969,6.3105,0;-1.9969,3.7103,0;-3.5014,6.3116,0;-3.5014,3.7092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-5.0104,6.0104,0;-6.0104,6.0104,0;-5.5104,6.5104,0;-6.0104,4.0104,0;-5.0104,4.0104,0;-5.5104,3.5104,0;-6.5104,4.5104,0;-6.5104,5.5104,0;-7.0104,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;
Duplicates	DB12728_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12728_s0_p0.sdf