CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08503 (8109)

Formula C₁₅H₂₁NO₆

MW 311.33

InChIKey HRCKGDOSPBFICB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP -0.5401

PSA 111.41

MR 79.3669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.29016

PM7_Total_Energy_ev -4082.64835

PM7_Electronic_Energy_ev -30067.12585

PM7_Dipole_Debye 3.04544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 317.52

PM7_COSMO_Volue_cubic_ang 360.45

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.3702677278925837

OPENEYE_Name (3~{S},5~{R},6~{R},7~{S},8~{S},9~{R})-9-(hydroxymethyl)-3-(p-tolyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

SMILES c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)ON2)C

Canonical_SMILES OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3

InChI_3D 1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1

AuxInfo 1/0/N:14,3,4,1,2,7,15,6,5,8,12,10,9,11,13,16,22,20,19,21,17,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s9;s9;s10;s7s11;s6;s12;s8;s12s13;s13s16;s9;s10;s11;s15;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:5.1464,1.2215,0;4.9737,-.5049,0;6.1466,1.1214,0;5.9739,-.605,0;4.565,.4078,0;6.5654,.2076,0;2.6088,.8144,0;3.57,.5074,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;7.5605,.108,0;.8139,-2.5919,0;3.575,-.5016,0;1.5163,-.869,0;2.617,-.8182,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;4.9401,1.6769,0;4.6812,-.9105,0;6.4373,1.5282,0;6.1782,-1.0614,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;7.6103,.6056,0;7.5107,-.3895,0;8.058,.0582,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.981,-.7935,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;

Duplicates DB08503

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.sdf

Formula	C₁₅H₂₁NO₆
MW	311.33
InChIKey	HRCKGDOSPBFICB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	-0.5401
PSA	111.41
MR	79.3669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.29016
PM7_Total_Energy_ev	-4082.64835
PM7_Electronic_Energy_ev	-30067.12585
PM7_Dipole_Debye	3.04544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	317.52
PM7_COSMO_Volue_cubic_ang	360.45
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.3702677278925837
OPENEYE_Name	(3~{S},5~{R},6~{R},7~{S},8~{S},9~{R})-9-(hydroxymethyl)-3-(p-tolyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILES	c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)ON2)C
Canonical_SMILES	OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3
InChI_3D	1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
AuxInfo	1/0/N:14,3,4,1,2,7,15,6,5,8,12,10,9,11,13,16,22,20,19,21,17,18/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s9;s9;s10;s7s11;s6;s12;s8;s12s13;s13s16;s9;s10;s11;s15;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:5.1464,1.2215,0;4.9737,-.5049,0;6.1466,1.1214,0;5.9739,-.605,0;4.565,.4078,0;6.5654,.2076,0;2.6088,.8144,0;3.57,.5074,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;7.5605,.108,0;.8139,-2.5919,0;3.575,-.5016,0;1.5163,-.869,0;2.617,-.8182,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;4.9401,1.6769,0;4.6812,-.9105,0;6.4373,1.5282,0;6.1782,-1.0614,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;7.6103,.6056,0;7.5107,-.3895,0;8.058,.0582,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.981,-.7935,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;
Duplicates	DB08503
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08503.sdf