CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01549_p0 (1765)

Formula C₁₆H₂₃N

MW 229.36

InChIKey FYOWWXMGDATDQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 42

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 0

XLogP3 0

XLogP 4.58

logP 3.8797

PSA 3.24

MR 77.137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.99891

PM7_Total_Energy_ev -2461.78579

PM7_Electronic_Energy_ev -19265.99509

PM7_Dipole_Debye 1.77265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 264.07

PM7_COSMO_Volue_cubic_ang 310.89

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -3.9395

PM7_Electronigativity_ev 3.9395

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 1.7530396758161075

OPENEYE_Name 1-(1-phenylcyclohexyl)pyrrolidine

SMILES c1ccc(cc1)C2(CCCCC2)N3CCCC3

Canonical_SMILES C1CCC(CC1)(N1CCCC1)c1ccccc1

InChI 1/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2

InChI_3D 1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2

AuxInfo 1/0/N:1,7,2,3,8,9,10,11,4,5,12,13,14,15,6,16,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s6s12s13;s14s15s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.2049,2.6598,0;3.5685,1.8884,0;3.8605,3.5987,0;2.5777,2.0576,0;2.8696,3.7678,0;2.2232,2.9981,0;-.7995,4.8281,0;.1842,5.0081,0;-1.141,3.8882,0;;1.0015,0,0;.833,4.2403,0;-.4922,3.1204,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.5008,1.5426,0;4.6978,2.5757,0;3.7428,1.4198,0;4.1803,3.983,0;2.2595,1.6719,0;2.6974,4.2372,0;-1.2921,4.9137,0;-.8017,5.3281,0;.0106,5.477,0;.6161,5.26,0;-1.4614,3.5044,0;-1.5744,4.1375,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.1523,4.6251,0;1.2679,3.9935,0;-.3214,2.6505,0;-.9248,2.8698,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates DB01549_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.sdf

Formula	C₁₆H₂₃N
MW	229.36
InChIKey	FYOWWXMGDATDQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	42
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	0
XLogP3	0
XLogP	4.58
logP	3.8797
PSA	3.24
MR	77.137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.99891
PM7_Total_Energy_ev	-2461.78579
PM7_Electronic_Energy_ev	-19265.99509
PM7_Dipole_Debye	1.77265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	264.07
PM7_COSMO_Volue_cubic_ang	310.89
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-3.9395
PM7_Electronigativity_ev	3.9395
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	1.7530396758161075
OPENEYE_Name	1-(1-phenylcyclohexyl)pyrrolidine
SMILES	c1ccc(cc1)C2(CCCCC2)N3CCCC3
Canonical_SMILES	C1CCC(CC1)(N1CCCC1)c1ccccc1
InChI	1/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2
InChI_3D	1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2
AuxInfo	1/0/N:1,7,2,3,8,9,10,11,4,5,12,13,14,15,6,16,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s6s12s13;s14s15s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.2049,2.6598,0;3.5685,1.8884,0;3.8605,3.5987,0;2.5777,2.0576,0;2.8696,3.7678,0;2.2232,2.9981,0;-.7995,4.8281,0;.1842,5.0081,0;-1.141,3.8882,0;;1.0015,0,0;.833,4.2403,0;-.4922,3.1204,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.5008,1.5426,0;4.6978,2.5757,0;3.7428,1.4198,0;4.1803,3.983,0;2.2595,1.6719,0;2.6974,4.2372,0;-1.2921,4.9137,0;-.8017,5.3281,0;.0106,5.477,0;.6161,5.26,0;-1.4614,3.5044,0;-1.5744,4.1375,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.1523,4.6251,0;1.2679,3.9935,0;-.3214,2.6505,0;-.9248,2.8698,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	DB01549_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p0.sdf