CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13439_p0 (11188)

Formula C₂₀H₂₅N

MW 279.42

InChIKey JXJPYHDHJZJWRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 5.34

logP 4.6324

PSA 3.24

MR 94.241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.73239

PM7_Total_Energy_ev -2979.87294

PM7_Electronic_Energy_ev -23754.15373

PM7_Dipole_Debye 1.51213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 334.63

PM7_COSMO_Volue_cubic_ang 381.34

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.0032062984938386

OPENEYE_Name 1-(3,3-diphenylpropyl)piperidine

SMILES c1ccc(cc1)C(c2ccccc2)CCN3CCCCC3

Canonical_SMILES C1CCN(CC1)CCC(c1ccccc1)c1ccccc1

InChI 1/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2

InChI_3D 1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2

AuxInfo 1/0/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.75,5.0104,0;-1.75,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;.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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;

Duplicates DB13439_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.sdf

Formula	C₂₀H₂₅N
MW	279.42
InChIKey	JXJPYHDHJZJWRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	5.34
logP	4.6324
PSA	3.24
MR	94.241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.73239
PM7_Total_Energy_ev	-2979.87294
PM7_Electronic_Energy_ev	-23754.15373
PM7_Dipole_Debye	1.51213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	334.63
PM7_COSMO_Volue_cubic_ang	381.34
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.0032062984938386
OPENEYE_Name	1-(3,3-diphenylpropyl)piperidine
SMILES	c1ccc(cc1)C(c2ccccc2)CCN3CCCCC3
Canonical_SMILES	C1CCN(CC1)CCC(c1ccccc1)c1ccccc1
InChI	1/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2
InChI_3D	1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2
AuxInfo	1/0/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.75,5.0104,0;-1.75,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;.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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;
Duplicates	DB13439_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p0.sdf