CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06700_s0_p0 (6019)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey KYYIDSXMWOZKMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.7326

PSA 43.7

MR 78.6758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.84737

PM7_Total_Energy_ev -3079.81776

PM7_Electronic_Energy_ev -23709.21063

PM7_Dipole_Debye 3.65552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.394

PM7_COSMO_Area_square_ang 298.77

PM7_COSMO_Volue_cubic_ang 350.3

PM7_Electron_Affinity_ev -0.394

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.938

PM7_Global_Hardness_ev 4.469

PM7_Global_Softness_ev 0.22376370552696354

PM7_Chemical_Potential_ev -4.075

PM7_Electronigativity_ev 4.075

PM7_Back_Donation_Energy_ev -1.11725

PM7_Electrophilicity_ev 1.8578680912955918

OPENEYE_Name 4-[(1~{R})-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

SMILES c1cc(ccc1C(C2(CCCCC2)O)CN(C)C)O

Canonical_SMILES CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)O)C

InChI 1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

InChI_3D 1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,7,8,9,1,2,3,4,10,11,15,5,6,16,12,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s6;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;1,-1,0;0,-1,0;2,-1,0;0,3.0104,0;.9855,-2.5802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;1,-.5,0;1,-1.5,0;-.5,-1,0;-.433,3.2604,0;1.3054,-2.9645,0;

Duplicates DB06700_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	KYYIDSXMWOZKMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.7326
PSA	43.7
MR	78.6758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.84737
PM7_Total_Energy_ev	-3079.81776
PM7_Electronic_Energy_ev	-23709.21063
PM7_Dipole_Debye	3.65552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.394
PM7_COSMO_Area_square_ang	298.77
PM7_COSMO_Volue_cubic_ang	350.3
PM7_Electron_Affinity_ev	-0.394
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.938
PM7_Global_Hardness_ev	4.469
PM7_Global_Softness_ev	0.22376370552696354
PM7_Chemical_Potential_ev	-4.075
PM7_Electronigativity_ev	4.075
PM7_Back_Donation_Energy_ev	-1.11725
PM7_Electrophilicity_ev	1.8578680912955918
OPENEYE_Name	4-[(1~{R})-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
SMILES	c1cc(ccc1C(C2(CCCCC2)O)CN(C)C)O
Canonical_SMILES	CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)O)C
InChI	1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
InChI_3D	1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,7,8,9,1,2,3,4,10,11,15,5,6,16,12,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s6;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2953,-4.2875,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;1,-1,0;0,-1,0;2,-1,0;0,3.0104,0;.9855,-2.5802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-4.7875,0;-1.7878,-4.3738,0;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;1,-.5,0;1,-1.5,0;-.5,-1,0;-.433,3.2604,0;1.3054,-2.9645,0;
Duplicates	DB06700_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p0.sdf