CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08283_p0 (7859)

Formula C₁₅H₃₁NO₄

MW 289.41

InChIKey FTSCEGKYKXESFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.4341

PSA 84.16

MR 83.5632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.00781

PM7_Total_Energy_ev -3628.96249

PM7_Electronic_Energy_ev -27006.59982

PM7_Dipole_Debye 3.42872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev 1.747

PM7_COSMO_Area_square_ang 347.79

PM7_COSMO_Volue_cubic_ang 387.46

PM7_Electron_Affinity_ev -1.747

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 10.651

PM7_Global_Hardness_ev 5.3255

PM7_Global_Softness_ev 0.18777579569993427

PM7_Chemical_Potential_ev -3.5785

PM7_Electronigativity_ev 3.5785

PM7_Back_Donation_Energy_ev -1.331375

PM7_Electrophilicity_ev 1.2022967092291803

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

SMILES C1C(C(C(C(N1CCCCCCCCC)CO)O)O)O

Canonical_SMILES CCCCCCCCCN1C[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

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/t12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,1,7,5,2,4,3,16,20,17,19,18/rA:51cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,11.7604,0;1.2132,2.441,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-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;-.5,11.7604,0;.5,11.7604,0;0,12.2604,0;1.6824,2.2682,0;.744,2.6139,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;

Duplicates DB08283_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.sdf

Formula	C₁₅H₃₁NO₄
MW	289.41
InChIKey	FTSCEGKYKXESFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.4341
PSA	84.16
MR	83.5632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.00781
PM7_Total_Energy_ev	-3628.96249
PM7_Electronic_Energy_ev	-27006.59982
PM7_Dipole_Debye	3.42872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	1.747
PM7_COSMO_Area_square_ang	347.79
PM7_COSMO_Volue_cubic_ang	387.46
PM7_Electron_Affinity_ev	-1.747
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	10.651
PM7_Global_Hardness_ev	5.3255
PM7_Global_Softness_ev	0.18777579569993427
PM7_Chemical_Potential_ev	-3.5785
PM7_Electronigativity_ev	3.5785
PM7_Back_Donation_Energy_ev	-1.331375
PM7_Electrophilicity_ev	1.2022967092291803
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-nonyl-piperidine-3,4,5-triol
SMILES	C1C(C(C(C(N1CCCCCCCCC)CO)O)O)O
Canonical_SMILES	CCCCCCCCCN1C[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
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/t12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,1,7,5,2,4,3,16,20,17,19,18/rA:51cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,11.7604,0;1.2132,2.441,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-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;-.5,11.7604,0;.5,11.7604,0;0,12.2604,0;1.6824,2.2682,0;.744,2.6139,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;
Duplicates	DB08283_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08283_p0.sdf