CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07345_p0 (6774)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey DOCCSEDGBYCYLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6414

PSA 46.25

MR 67.8324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.39901

PM7_Total_Energy_ev -2485.20726

PM7_Electronic_Energy_ev -17071.8187

PM7_Dipole_Debye 2.48883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 269.9

PM7_COSMO_Volue_cubic_ang 295.34

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.1655715039431302

OPENEYE_Name 4-(2-aminoethyl)-2-cyclohexyl-phenol

SMILES c1cc(c(cc1CCN)C2CCCCC2)O

Canonical_SMILES NCCc1ccc(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

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

AuxInfo 1/0/N:7,8,9,10,11,1,2,13,14,3,5,12,4,6,15,16/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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,-1,0;0,-2,0;0,-3,0;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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;

Duplicates DB07345_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	DOCCSEDGBYCYLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6414
PSA	46.25
MR	67.8324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.39901
PM7_Total_Energy_ev	-2485.20726
PM7_Electronic_Energy_ev	-17071.8187
PM7_Dipole_Debye	2.48883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	269.9
PM7_COSMO_Volue_cubic_ang	295.34
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.1655715039431302
OPENEYE_Name	4-(2-aminoethyl)-2-cyclohexyl-phenol
SMILES	c1cc(c(cc1CCN)C2CCCCC2)O
Canonical_SMILES	NCCc1ccc(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
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
AuxInfo	1/0/N:7,8,9,10,11,1,2,13,14,3,5,12,4,6,15,16/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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,-1,0;0,-2,0;0,-3,0;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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;
Duplicates	DB07345_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07345_p0.sdf