CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03575_p0 (3853)

Formula C₁₇H₂₅N

MW 243.39

InChIKey JTJMJGYZQZDUJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 0

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 5.07

logP 4.2698

PSA 3.24

MR 81.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.05126

PM7_Total_Energy_ev -2611.80766

PM7_Electronic_Energy_ev -21251.85104

PM7_Dipole_Debye 0.65183

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 278.22

PM7_COSMO_Volue_cubic_ang 330.89

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 1.8460924649666897

OPENEYE_Name 1-(1-phenylcyclohexyl)piperidine

SMILES c1ccc(cc1)C2(CCCCC2)N3CCCCC3

Canonical_SMILES C1CCC(CC1)(N1CCCCC1)c1ccccc1

InChI 1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

InChI_3D 1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

AuxInfo 1/0/N:1,7,10,2,3,8,9,11,12,4,5,13,14,15,16,6,17,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s6s13s14;s15s16s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.7058,3.122,0;3.0683,2.3515,0;3.3628,4.0614,0;2.0776,2.5222,0;2.3722,4.232,0;1.7246,3.4633,0;-1.2953,5.2979,0;-.3113,5.4764,0;-1.6382,4.3585,0;;-.8675,.4975,0;.8675,.4975,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;4.1986,3.0371,0;3.2418,1.8826,0;3.6833,4.4452,0;1.7589,2.137,0;2.2007,4.7017,0;-1.7878,5.3842,0;-1.2968,5.7979,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates DB03575_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.sdf

Formula	C₁₇H₂₅N
MW	243.39
InChIKey	JTJMJGYZQZDUJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	0
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	5.07
logP	4.2698
PSA	3.24
MR	81.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.05126
PM7_Total_Energy_ev	-2611.80766
PM7_Electronic_Energy_ev	-21251.85104
PM7_Dipole_Debye	0.65183
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	278.22
PM7_COSMO_Volue_cubic_ang	330.89
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	1.8460924649666897
OPENEYE_Name	1-(1-phenylcyclohexyl)piperidine
SMILES	c1ccc(cc1)C2(CCCCC2)N3CCCCC3
Canonical_SMILES	C1CCC(CC1)(N1CCCCC1)c1ccccc1
InChI	1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
InChI_3D	1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
AuxInfo	1/0/N:1,7,10,2,3,8,9,11,12,4,5,13,14,15,16,6,17,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s6s13s14;s15s16s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.7058,3.122,0;3.0683,2.3515,0;3.3628,4.0614,0;2.0776,2.5222,0;2.3722,4.232,0;1.7246,3.4633,0;-1.2953,5.2979,0;-.3113,5.4764,0;-1.6382,4.3585,0;;-.8675,.4975,0;.8675,.4975,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;4.1986,3.0371,0;3.2418,1.8826,0;3.6833,4.4452,0;1.7589,2.137,0;2.2007,4.7017,0;-1.7878,5.3842,0;-1.2968,5.7979,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	DB03575_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p0.sdf