CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01074_s0_p0 (1256)

Formula C₁₉H₃₅N

MW 277.49

InChIKey CYXKNKQEMFBLER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 5.6242

PSA 12.03

MR 93.8217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.02713

PM7_Total_Energy_ev -2994.13292

PM7_Electronic_Energy_ev -26701.08713

PM7_Dipole_Debye 1.80543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev 3.325

PM7_COSMO_Area_square_ang 333.3

PM7_COSMO_Volue_cubic_ang 398.24

PM7_Electron_Affinity_ev -3.325

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 12.225

PM7_Global_Hardness_ev 6.1125

PM7_Global_Softness_ev 0.16359918200409

PM7_Chemical_Potential_ev -2.7875

PM7_Electronigativity_ev 2.7875

PM7_Back_Donation_Energy_ev -1.528125

PM7_Electrophilicity_ev 0.6355956032719836

OPENEYE_Name (2~{S})-2-(2,2-dicyclohexylethyl)piperidine

SMILES C1CCC(CC1)C(C2CCCCC2)CC3CCCCN3

Canonical_SMILES C1CC[C@H](NC1)CC(C1CCCCC1)C1CCCCC1

InChI 1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2

InChI_3D 1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s7;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13;s17;s15s16s18;s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;/rC:-.8188,6.4351,0;5.3508,4.162,0;.1812,6.4321,0;-1.3264,5.5735,0;4.5879,4.8085,0;5.1781,3.177,0;;-.8675,.4975,0;.6787,5.5586,0;-.829,4.7,0;3.6426,4.4666,0;4.2328,2.8351,0;.8675,.4975,0;-.8675,1.5027,0;.1761,4.6881,0;3.4603,3.4781,0;.8675,1.5027,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-1.2875,6.6093,0;-.7295,6.9271,0;5.8205,3.9905,0;5.6021,4.5943,0;.0964,6.9248,0;.6519,6.6008,0;-1.7116,5.2547,0;-1.7069,5.8979,0;4.9722,5.1284,0;4.3392,5.2423,0;5.2644,2.6845,0;5.6781,3.177,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.063,5.8785,0;1.0611,5.2365,0;-.747,4.2068,0;-1.3001,4.5327,0;3.5577,4.9593,0;3.1426,4.4696,0;3.8504,2.5129,0;4.4828,2.4021,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0854,4.1964,0;3.2103,3.0451,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.9911,4.5523,0;0,2.5104,0;

Duplicates DB01074_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.sdf

Formula	C₁₉H₃₅N
MW	277.49
InChIKey	CYXKNKQEMFBLER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	5.6242
PSA	12.03
MR	93.8217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.02713
PM7_Total_Energy_ev	-2994.13292
PM7_Electronic_Energy_ev	-26701.08713
PM7_Dipole_Debye	1.80543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	3.325
PM7_COSMO_Area_square_ang	333.3
PM7_COSMO_Volue_cubic_ang	398.24
PM7_Electron_Affinity_ev	-3.325
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	12.225
PM7_Global_Hardness_ev	6.1125
PM7_Global_Softness_ev	0.16359918200409
PM7_Chemical_Potential_ev	-2.7875
PM7_Electronigativity_ev	2.7875
PM7_Back_Donation_Energy_ev	-1.528125
PM7_Electrophilicity_ev	0.6355956032719836
OPENEYE_Name	(2~{S})-2-(2,2-dicyclohexylethyl)piperidine
SMILES	C1CCC(CC1)C(C2CCCCC2)CC3CCCCN3
Canonical_SMILES	C1CC[C@H](NC1)CC(C1CCCCC1)C1CCCCC1
InChI	1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
InChI_3D	1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s7;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13;s17;s15s16s18;s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;/rC:-.8188,6.4351,0;5.3508,4.162,0;.1812,6.4321,0;-1.3264,5.5735,0;4.5879,4.8085,0;5.1781,3.177,0;;-.8675,.4975,0;.6787,5.5586,0;-.829,4.7,0;3.6426,4.4666,0;4.2328,2.8351,0;.8675,.4975,0;-.8675,1.5027,0;.1761,4.6881,0;3.4603,3.4781,0;.8675,1.5027,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-1.2875,6.6093,0;-.7295,6.9271,0;5.8205,3.9905,0;5.6021,4.5943,0;.0964,6.9248,0;.6519,6.6008,0;-1.7116,5.2547,0;-1.7069,5.8979,0;4.9722,5.1284,0;4.3392,5.2423,0;5.2644,2.6845,0;5.6781,3.177,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.063,5.8785,0;1.0611,5.2365,0;-.747,4.2068,0;-1.3001,4.5327,0;3.5577,4.9593,0;3.1426,4.4696,0;3.8504,2.5129,0;4.4828,2.4021,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0854,4.1964,0;3.2103,3.0451,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.9911,4.5523,0;0,2.5104,0;
Duplicates	DB01074_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p0.sdf