CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01539 (1751)

Formula C₁₂H₂₀N₂

MW 192.3

InChIKey WWSAYKJWUZJLRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.63668

PSA 27.03

MR 62.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.40388

PM7_Total_Energy_ev -2116.3119

PM7_Electronic_Energy_ev -14740.40416

PM7_Dipole_Debye 2.73297

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 1.204

PM7_COSMO_Area_square_ang 233.87

PM7_COSMO_Volue_cubic_ang 262.42

PM7_Electron_Affinity_ev -1.204

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 10.27

PM7_Global_Hardness_ev 5.135

PM7_Global_Softness_ev 0.19474196689386564

PM7_Chemical_Potential_ev -3.931

PM7_Electronigativity_ev 3.931

PM7_Back_Donation_Energy_ev -1.28375

PM7_Electrophilicity_ev 1.504650535540409

OPENEYE_Name 1-(1-piperidyl)cyclohexanecarbonitrile

SMILES C(#N)C1(CCCCC1)N2CCCCC2

Canonical_SMILES N#CC1(CCCCC1)N1CCCCC1

InChI 1/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2

InChI_3D 1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2

AuxInfo 1/0/N:2,5,3,4,6,7,8,9,10,11,1,12,13,14/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s5;s3;s4;s6;s7;s1s8s9;t1;s10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC: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;2.7101,3.2935,0;0,2.0104,0;-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 DB01539

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.sdf

Formula	C₁₂H₂₀N₂
MW	192.3
InChIKey	WWSAYKJWUZJLRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.63668
PSA	27.03
MR	62.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.40388
PM7_Total_Energy_ev	-2116.3119
PM7_Electronic_Energy_ev	-14740.40416
PM7_Dipole_Debye	2.73297
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	1.204
PM7_COSMO_Area_square_ang	233.87
PM7_COSMO_Volue_cubic_ang	262.42
PM7_Electron_Affinity_ev	-1.204
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	10.27
PM7_Global_Hardness_ev	5.135
PM7_Global_Softness_ev	0.19474196689386564
PM7_Chemical_Potential_ev	-3.931
PM7_Electronigativity_ev	3.931
PM7_Back_Donation_Energy_ev	-1.28375
PM7_Electrophilicity_ev	1.504650535540409
OPENEYE_Name	1-(1-piperidyl)cyclohexanecarbonitrile
SMILES	C(#N)C1(CCCCC1)N2CCCCC2
Canonical_SMILES	N#CC1(CCCCC1)N1CCCCC1
InChI	1/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
InChI_3D	1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
AuxInfo	1/0/N:2,5,3,4,6,7,8,9,10,11,1,12,13,14/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s5;s3;s4;s6;s7;s1s8s9;t1;s10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC: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;2.7101,3.2935,0;0,2.0104,0;-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	DB01539
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01539.sdf