CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16603_s0 (5760)

Formula C₁₅H₁₉NO₁₀

MW 373.32

InChIKey WTGXAWKVZMQEDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.76

logP -1.9826

PSA 158.38

MR 84.1217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.23114

PM7_Total_Energy_ev -5235.42253

PM7_Electronic_Energy_ev -39176.62091

PM7_Dipole_Debye 3.23343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 357.97

PM7_COSMO_Volue_cubic_ang 397.83

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.6966190018598883

OPENEYE_Name (2~{S})-4-hydroxy-7-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4-benzoxazin-3-one

SMILES c1cc(cc2c1N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3

InChI_3D 1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15+/m1/s1

AuxInfo 1/0/N:14,2,1,3,15,6,4,5,12,10,9,11,7,13,8,16,23,21,20,22,17,24,25,18,19,26/rA:45cCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s9;s9;s10;s11;;s12;s4s7;d7;s5s8;s12s13;s9;s10;s11;s15;s16;s6s14;s8s13;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s20;s21;s22;s23;s24;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;5.0192,4.3934,0;5.8886,3.8993,0;4.1536,3.8925,0;5.8926,2.8941,0;4.1576,2.8873,0;-.8704,2.5031,0;6.504,1.2544,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;5.0271,2.383,0;3.8903,5.7306,0;6.4775,5.5472,0;2.4311,3.5835,0;6.8534,.3174,0;2.6037,-1.4989,0;-.8675,1.5031,0;3.8155,1.9476,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;5.3387,4.778,0;6.3814,3.8149,0;3.9817,4.362,0;6.3844,2.9838,0;3.665,2.9731,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;6.9725,1.4291,0;6.0355,1.0797,0;4.06,6.201,0;6.9694,5.6369,0;2.1086,3.9656,0;7.3464,.2344,0;3.0367,-1.7489,0;

Duplicates ChEBI16603_s0;ChEBI37573;ChEBI168617_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.sdf

Formula	C₁₅H₁₉NO₁₀
MW	373.32
InChIKey	WTGXAWKVZMQEDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.76
logP	-1.9826
PSA	158.38
MR	84.1217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.23114
PM7_Total_Energy_ev	-5235.42253
PM7_Electronic_Energy_ev	-39176.62091
PM7_Dipole_Debye	3.23343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	357.97
PM7_COSMO_Volue_cubic_ang	397.83
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.6966190018598883
OPENEYE_Name	(2~{S})-4-hydroxy-7-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4-benzoxazin-3-one
SMILES	c1cc(cc2c1N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3
InChI_3D	1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15+/m1/s1
AuxInfo	1/0/N:14,2,1,3,15,6,4,5,12,10,9,11,7,13,8,16,23,21,20,22,17,24,25,18,19,26/rA:45cCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s9;s9;s10;s11;;s12;s4s7;d7;s5s8;s12s13;s9;s10;s11;s15;s16;s6s14;s8s13;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s20;s21;s22;s23;s24;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;5.0192,4.3934,0;5.8886,3.8993,0;4.1536,3.8925,0;5.8926,2.8941,0;4.1576,2.8873,0;-.8704,2.5031,0;6.504,1.2544,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;5.0271,2.383,0;3.8903,5.7306,0;6.4775,5.5472,0;2.4311,3.5835,0;6.8534,.3174,0;2.6037,-1.4989,0;-.8675,1.5031,0;3.8155,1.9476,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;5.3387,4.778,0;6.3814,3.8149,0;3.9817,4.362,0;6.3844,2.9838,0;3.665,2.9731,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8719,3.003,0;6.9725,1.4291,0;6.0355,1.0797,0;4.06,6.201,0;6.9694,5.6369,0;2.1086,3.9656,0;7.3464,.2344,0;3.0367,-1.7489,0;
Duplicates	ChEBI16603_s0;ChEBI37573;ChEBI168617_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16603_s0.sdf