CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07345_p7 (6775)

Formula C₁₄H₂₂NO

MW 220.33

InChIKey DOCCSEDGBYCYLS-RJKNDMFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.2243

PSA 47.87

MR 69.0901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.12544

PM7_Total_Energy_ev -2492.13345

PM7_Electronic_Energy_ev -17362.22012

PM7_Dipole_Debye 21.95074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.707

PM7_LUMO_Energy_ev -3.9

PM7_COSMO_Area_square_ang 272.44

PM7_COSMO_Volue_cubic_ang 297.04

PM7_Electron_Affinity_ev 3.9

PM7_Ionization_Energy_ev 11.707

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -7.8035

PM7_Electronigativity_ev 7.8035

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 7.80000156910465

OPENEYE_Name 2-(3-cyclohexyl-4-hydroxy-phenyl)ethylammonium

SMILES c1cc(c(cc1CC[NH3+])C2CCCCC2)O

Canonical_SMILES [NH3+]CCc1ccc(c(c1)C1CCCCC1)O

InChI 1/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2/p+1/fC14H22NO/h15H/q+1

InChI_3D 1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2/p+1

AuxInfo 1/1/N:7,8,9,10,11,1,2,13,14,3,5,12,4,6,15,16/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s8;s9;s4s10s11;s5;s13;s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;-2.5,-1.75,0;

Duplicates DB07345_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.sdf

Formula	C₁₄H₂₂NO
MW	220.33
InChIKey	DOCCSEDGBYCYLS-RJKNDMFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.2243
PSA	47.87
MR	69.0901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.12544
PM7_Total_Energy_ev	-2492.13345
PM7_Electronic_Energy_ev	-17362.22012
PM7_Dipole_Debye	21.95074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.707
PM7_LUMO_Energy_ev	-3.9
PM7_COSMO_Area_square_ang	272.44
PM7_COSMO_Volue_cubic_ang	297.04
PM7_Electron_Affinity_ev	3.9
PM7_Ionization_Energy_ev	11.707
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-7.8035
PM7_Electronigativity_ev	7.8035
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	7.80000156910465
OPENEYE_Name	2-(3-cyclohexyl-4-hydroxy-phenyl)ethylammonium
SMILES	c1cc(c(cc1CC[NH3+])C2CCCCC2)O
Canonical_SMILES	[NH3+]CCc1ccc(c(c1)C1CCCCC1)O
InChI	1/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2/p+1/fC14H22NO/h15H/q+1
InChI_3D	1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2/p+1
AuxInfo	1/1/N:7,8,9,10,11,1,2,13,14,3,5,12,4,6,15,16/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s8;s9;s4s10s11;s5;s13;s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;-2.5,-1.75,0;
Duplicates	DB07345_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p7.sdf