CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08321_p0 (7906)

Formula C₁₅H₂₉NO₄

MW 287.4

InChIKey UPZUHYMBTUUPML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.711

PSA 92.95

MR 79.0799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.19401

PM7_Total_Energy_ev -3601.82301

PM7_Electronic_Energy_ev -25923.25321

PM7_Dipole_Debye 3.05782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 347.4

PM7_COSMO_Volue_cubic_ang 376.44

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.0581320657759505

OPENEYE_Name (1~{S},2~{S},3~{R},6~{R})-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

SMILES C1=C(C(C(C(C1NCCCCCCCC)O)O)O)CO

Canonical_SMILES CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3

InChI_3D 1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

AuxInfo 1/0/N:7,9,10,11,12,13,14,15,1,8,2,3,4,5,6,16,20,17,18,19/rA:49cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s2;s7;s9;s10;s11;s12;s13;s14;s3s15;s4;s5;s6;s8;s1;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.7276,-5.3336,0;-2.3818,-.3797,0;7.0855,-4.5669,0;6.4435,-3.8003,0;5.8014,-3.0336,0;5.1594,-2.2669,0;4.5173,-1.5003,0;3.8753,-.7336,0;3.2333,.0331,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;7.3442,-5.6546,0;8.1109,-5.0126,0;8.0486,-5.7169,0;-2.1311,-.8123,0;-2.6324,.053,0;7.4689,-4.2459,0;6.7022,-4.888,0;6.8268,-3.4793,0;6.0602,-4.1213,0;6.1848,-2.7126,0;5.4181,-3.3546,0;5.5427,-1.9459,0;4.7761,-2.588,0;4.9007,-1.1793,0;4.134,-1.8213,0;4.2586,-.4126,0;3.492,-1.0546,0;3.6166,.3541,0;2.8499,-.288,0;2.7627,1.2694,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;

Duplicates DB08321_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.sdf

Formula	C₁₅H₂₉NO₄
MW	287.4
InChIKey	UPZUHYMBTUUPML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.711
PSA	92.95
MR	79.0799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.19401
PM7_Total_Energy_ev	-3601.82301
PM7_Electronic_Energy_ev	-25923.25321
PM7_Dipole_Debye	3.05782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	347.4
PM7_COSMO_Volue_cubic_ang	376.44
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.0581320657759505
OPENEYE_Name	(1~{S},2~{S},3~{R},6~{R})-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILES	C1=C(C(C(C(C1NCCCCCCCC)O)O)O)CO
Canonical_SMILES	CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3
InChI_3D	1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
AuxInfo	1/0/N:7,9,10,11,12,13,14,15,1,8,2,3,4,5,6,16,20,17,18,19/rA:49cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s2;s7;s9;s10;s11;s12;s13;s14;s3s15;s4;s5;s6;s8;s1;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.7276,-5.3336,0;-2.3818,-.3797,0;7.0855,-4.5669,0;6.4435,-3.8003,0;5.8014,-3.0336,0;5.1594,-2.2669,0;4.5173,-1.5003,0;3.8753,-.7336,0;3.2333,.0331,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;7.3442,-5.6546,0;8.1109,-5.0126,0;8.0486,-5.7169,0;-2.1311,-.8123,0;-2.6324,.053,0;7.4689,-4.2459,0;6.7022,-4.888,0;6.8268,-3.4793,0;6.0602,-4.1213,0;6.1848,-2.7126,0;5.4181,-3.3546,0;5.5427,-1.9459,0;4.7761,-2.588,0;4.9007,-1.1793,0;4.134,-1.8213,0;4.2586,-.4126,0;3.492,-1.0546,0;3.6166,.3541,0;2.8499,-.288,0;2.7627,1.2694,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;
Duplicates	DB08321_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p0.sdf