CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08151 (7719)

Formula C₁₄H₁₇NO₆

MW 295.29

InChIKey YLTDNVVQKRHCJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP -1.5833

PSA 111.74

MR 74.6952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.21742

PM7_Total_Energy_ev -3905.15493

PM7_Electronic_Energy_ev -27412.53034

PM7_Dipole_Debye 3.52631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 294.78

PM7_COSMO_Volue_cubic_ang 330.98

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.9850887600356826

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

SMILES c1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@]2(ON=C(C2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2

InChI_3D 1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,14,6,7,12,10,9,11,13,15,21,19,18,20,16,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s9;s10;s8s11;s12;d7;s12s13;s13s15;s9;s10;s11;s14;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s14;s14;s18;s19;s20;s21;/rC:5.9966,2.289,0;6.109,1.2953,0;5.0822,2.6938,0;5.2987,.7004,0;4.2719,2.0989,0;4.3761,1.0992,0;3.57,.5074,0;2.6088,.8144,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.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;6.3997,2.5849,0;6.5671,1.0949,0;5.0282,3.1909,0;5.3549,.2036,0;3.8147,2.3014,0;2.1746,1.0622,0;2.8099,1.2722,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;

Duplicates DB08151

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.sdf

Formula	C₁₄H₁₇NO₆
MW	295.29
InChIKey	YLTDNVVQKRHCJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	-1.5833
PSA	111.74
MR	74.6952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.21742
PM7_Total_Energy_ev	-3905.15493
PM7_Electronic_Energy_ev	-27412.53034
PM7_Dipole_Debye	3.52631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	294.78
PM7_COSMO_Volue_cubic_ang	330.98
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.9850887600356826
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{S},9~{R})-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
SMILES	c1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@]2(ON=C(C2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2
InChI_3D	1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,14,6,7,12,10,9,11,13,15,21,19,18,20,16,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s9;s10;s8s11;s12;d7;s12s13;s13s15;s9;s10;s11;s14;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s14;s14;s18;s19;s20;s21;/rC:5.9966,2.289,0;6.109,1.2953,0;5.0822,2.6938,0;5.2987,.7004,0;4.2719,2.0989,0;4.3761,1.0992,0;3.57,.5074,0;2.6088,.8144,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.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;6.3997,2.5849,0;6.5671,1.0949,0;5.0282,3.1909,0;5.3549,.2036,0;3.8147,2.3014,0;2.1746,1.0622,0;2.8099,1.2722,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;
Duplicates	DB08151
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08151.sdf