CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08283_p7 (7860)

Formula C₁₅H₃₂NO₄

MW 290.42

InChIKey FTSCEGKYKXESFF-QBIHQFKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.6483

PSA 85.36

MR 84.5259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.05374

PM7_Total_Energy_ev -3636.46104

PM7_Electronic_Energy_ev -27564.6327

PM7_Dipole_Debye 8.35637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.946

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 347.37

PM7_COSMO_Volue_cubic_ang 389.04

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 12.946

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -8.4995

PM7_Electronigativity_ev 8.4995

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 8.123411700213651

OPENEYE_Name (1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-nonyl-piperidin-1-ium-3,4,5-triol

SMILES C1C(C(C(C([NH+]1CCCCCCCCC)CO)O)O)O

Canonical_SMILES CCCCCCCCC[N@@H+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O

InChI 1/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/fC15H32NO4/h16H/q+1

InChI_3D 1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/t12-,13+,14-,15-/m1/s1

AuxInfo 1/1/N:6,8,9,10,11,12,13,14,15,1,7,5,2,4,3,16,20,17,19,18/F:m/rA:52cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s1s5s15;s2;s3;s4;s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-6.4023,8.0579,0;1.4725,3.1448,0;-5.6376,8.7022,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-6.0802,7.6755,0;-6.7245,8.4403,0;-6.7847,7.7358,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.2552,9.0244,0;-5.9597,9.0846,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates DB08283_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.sdf

Formula	C₁₅H₃₂NO₄
MW	290.42
InChIKey	FTSCEGKYKXESFF-QBIHQFKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.6483
PSA	85.36
MR	84.5259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.05374
PM7_Total_Energy_ev	-3636.46104
PM7_Electronic_Energy_ev	-27564.6327
PM7_Dipole_Debye	8.35637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.946
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	347.37
PM7_COSMO_Volue_cubic_ang	389.04
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	12.946
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-8.4995
PM7_Electronigativity_ev	8.4995
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	8.123411700213651
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-nonyl-piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C([NH+]1CCCCCCCCC)CO)O)O)O
Canonical_SMILES	CCCCCCCCC[N@@H+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
InChI	1/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/fC15H32NO4/h16H/q+1
InChI_3D	1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/t12-,13+,14-,15-/m1/s1
AuxInfo	1/1/N:6,8,9,10,11,12,13,14,15,1,7,5,2,4,3,16,20,17,19,18/F:m/rA:52cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s8;s9;s10;s11;s12;s13;s14;s1s5s15;s2;s3;s4;s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-6.4023,8.0579,0;1.4725,3.1448,0;-5.6376,8.7022,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-6.0802,7.6755,0;-6.7245,8.4403,0;-6.7847,7.7358,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.2552,9.0244,0;-5.9597,9.0846,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	DB08283_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p7.sdf