CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01549_p7 (1766)

Formula C₁₆H₂₄N

MW 230.37

InChIKey FYOWWXMGDATDQY-SOHZOHKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.0939

PSA 4.44

MR 78.0997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.29877

PM7_Total_Energy_ev -2469.32262

PM7_Electronic_Energy_ev -19643.48962

PM7_Dipole_Debye 5.6394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.018

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 265.39

PM7_COSMO_Volue_cubic_ang 314.72

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 13.018

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -8.3525

PM7_Electronigativity_ev 8.3525

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 7.476610893794877

OPENEYE_Name 1-(1-phenylcyclohexyl)pyrrolidin-1-ium

SMILES c1ccc(cc1)C2(CCCCC2)[NH+]3CCCC3

Canonical_SMILES C1CCC(CC1)(c1ccccc1)[NH+]1CCCC1

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/p+1/fC16H24N/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:2.5038,4.8527,0;2.5477,3.8536,0;1.6193,5.3194,0;1.6985,3.3158,0;.7701,4.7815,0;.8054,3.777,0;-2.665,3.1121,0;-2.0549,3.9045,0;-2.2892,2.1854,0;;1.0015,0,0;-1.0589,3.7687,0;-1.2932,2.0496,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;2.9262,5.1202,0;2.9909,3.6222,0;1.5995,5.819,0;1.7205,2.8162,0;.3279,5.0148,0;-3.0882,2.8458,0;-3.0014,3.482,0;-2.4977,4.1365,0;-1.9028,4.3808,0;-2.2702,1.6857,0;-2.7781,2.0803,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.0794,4.2683,0;-.5706,3.8766,0;-.8517,1.8149,0;-1.4467,1.5737,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.835,1.9145,0;

Duplicates DB01549_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.sdf

Formula	C₁₆H₂₄N
MW	230.37
InChIKey	FYOWWXMGDATDQY-SOHZOHKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.0939
PSA	4.44
MR	78.0997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.29877
PM7_Total_Energy_ev	-2469.32262
PM7_Electronic_Energy_ev	-19643.48962
PM7_Dipole_Debye	5.6394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.018
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	265.39
PM7_COSMO_Volue_cubic_ang	314.72
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	13.018
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-8.3525
PM7_Electronigativity_ev	8.3525
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	7.476610893794877
OPENEYE_Name	1-(1-phenylcyclohexyl)pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2(CCCCC2)[NH+]3CCCC3
Canonical_SMILES	C1CCC(CC1)(c1ccccc1)[NH+]1CCCC1
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/p+1/fC16H24N/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:2.5038,4.8527,0;2.5477,3.8536,0;1.6193,5.3194,0;1.6985,3.3158,0;.7701,4.7815,0;.8054,3.777,0;-2.665,3.1121,0;-2.0549,3.9045,0;-2.2892,2.1854,0;;1.0015,0,0;-1.0589,3.7687,0;-1.2932,2.0496,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.5008,1.5426,0;2.9262,5.1202,0;2.9909,3.6222,0;1.5995,5.819,0;1.7205,2.8162,0;.3279,5.0148,0;-3.0882,2.8458,0;-3.0014,3.482,0;-2.4977,4.1365,0;-1.9028,4.3808,0;-2.2702,1.6857,0;-2.7781,2.0803,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.0794,4.2683,0;-.5706,3.8766,0;-.8517,1.8149,0;-1.4467,1.5737,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.835,1.9145,0;
Duplicates	DB01549_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01549_p7.sdf