CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16100_p7 (12827)

Formula C₁₆H₂₆NO₃

MW 280.39

InChIKey LQJLLAOISDVBJM-RYTDALFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 0.1883

PSA 54.13

MR 80.6023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.50765

PM7_Total_Energy_ev -3382.07366

PM7_Electronic_Energy_ev -26743.71

PM7_Dipole_Debye 13.27207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.471

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 307.99

PM7_COSMO_Volue_cubic_ang 362.89

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 11.471

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -7.6055

PM7_Electronigativity_ev 7.6055

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 7.482037284956668

OPENEYE_Name [(1~{S},2~{S},4~{S})-2,4-dihydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium

SMILES c1cc(cc(c1)OC)C2(CC(CCC2C[NH+](C)C)O)O

Canonical_SMILES COc1cccc(c1)[C@]1(O)C[C@@H](O)CC[C@H]1C[NH+](C)C

InChI 1/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/p+1/fC16H26NO3/h17H/q+1

InChI_3D 1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/p+1/t13-,14-,16+/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,7,8,4,9,16,5,10,11,6,12,17,18,19,20/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s8s9;s5s9s10;;;;s10;s13s14s16;s11;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7205,.738,0;4.3615,-.0296,0;3.0328,-1.1455,0;2.7306,.563,0;4.0226,-.9705,0;2.3818,-.3797,0;3.7346,3.3115,0;2.7361,4.313,0;-.866,3.5104,0;2.7332,2.313,0;2.7346,3.313,0;4.0252,-2.7205,0;1.2602,-1.7231,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1538,.9874,0;3.5497,1.208,0;4.7948,-.2789,0;4.683,.3533,0;2.6009,-1.3974,0;3.205,-1.6149,0;2.2385,.6515,0;4.5152,-1.0561,0;3.7339,2.8115,0;3.7353,3.8115,0;4.2346,3.3108,0;3.2361,4.3122,0;2.2361,4.3137,0;2.7368,4.813,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.2332,2.3122,0;2.2332,2.3137,0;4.4586,-2.9698,0;1.4324,-2.1925,0;2.2346,3.3137,0;

Duplicates DB16100_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.sdf

Formula	C₁₆H₂₆NO₃
MW	280.39
InChIKey	LQJLLAOISDVBJM-RYTDALFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	0.1883
PSA	54.13
MR	80.6023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.50765
PM7_Total_Energy_ev	-3382.07366
PM7_Electronic_Energy_ev	-26743.71
PM7_Dipole_Debye	13.27207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.471
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	307.99
PM7_COSMO_Volue_cubic_ang	362.89
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	11.471
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-7.6055
PM7_Electronigativity_ev	7.6055
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	7.482037284956668
OPENEYE_Name	[(1~{S},2~{S},4~{S})-2,4-dihydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC)C2(CC(CCC2C[NH+](C)C)O)O
Canonical_SMILES	COc1cccc(c1)[C@]1(O)C[C@@H](O)CC[C@H]1C[NH+](C)C
InChI	1/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/p+1/fC16H26NO3/h17H/q+1
InChI_3D	1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/p+1/t13-,14-,16+/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,7,8,4,9,16,5,10,11,6,12,17,18,19,20/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s7;s8s9;s5s9s10;;;;s10;s13s14s16;s11;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7205,.738,0;4.3615,-.0296,0;3.0328,-1.1455,0;2.7306,.563,0;4.0226,-.9705,0;2.3818,-.3797,0;3.7346,3.3115,0;2.7361,4.313,0;-.866,3.5104,0;2.7332,2.313,0;2.7346,3.313,0;4.0252,-2.7205,0;1.2602,-1.7231,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1538,.9874,0;3.5497,1.208,0;4.7948,-.2789,0;4.683,.3533,0;2.6009,-1.3974,0;3.205,-1.6149,0;2.2385,.6515,0;4.5152,-1.0561,0;3.7339,2.8115,0;3.7353,3.8115,0;4.2346,3.3108,0;3.2361,4.3122,0;2.2361,4.3137,0;2.7368,4.813,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.2332,2.3122,0;2.2332,2.3137,0;4.4586,-2.9698,0;1.4324,-2.1925,0;2.2346,3.3137,0;
Duplicates	DB16100_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16100_p7.sdf