CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38406_t0 (12320)

Formula C₁₄H₁₈N₂O₈

MW 342.3

InChIKey OMRLTNCLYHKQCK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -0.2772

PSA 157.91

MR 79.2826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.04318

PM7_Total_Energy_ev -4694.3106

PM7_Electronic_Energy_ev -34047.9234

PM7_Dipole_Debye 7.95586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 335.07

PM7_COSMO_Volue_cubic_ang 380.94

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 3.3758731703165776

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)tetrahydropyran-3-yl]acetamide

SMILES c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)NC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C

InChI 1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H19N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)(H,21,22)/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,14,7,5,6,11,8,10,9,12,15,16,23,18,22,21,17,19,24,20/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:16.5/rA:42cCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s8;s7;s11;s7s8;s5;s16;d7;d16;s11s12;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;s22;s23;/rC:-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-4.5299,3.4977,0;-3.2346,1.9602,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-5.1742,4.2625,0;-6.1587,4.0869,0;-2.7875,-2.264,0;-4.834,5.2029,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI38406_t0;ChEBI38406_t1;ChEBI60310_t0;ChEBI60310_t1;ChEBI90341_t0;ChEBI90341_t1;ChEBI90343_t0;ChEBI90343_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.sdf

Formula	C₁₄H₁₈N₂O₈
MW	342.3
InChIKey	OMRLTNCLYHKQCK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-0.2772
PSA	157.91
MR	79.2826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.04318
PM7_Total_Energy_ev	-4694.3106
PM7_Electronic_Energy_ev	-34047.9234
PM7_Dipole_Debye	7.95586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	335.07
PM7_COSMO_Volue_cubic_ang	380.94
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	3.3758731703165776
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)tetrahydropyran-3-yl]acetamide
SMILES	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H19N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)(H,21,22)/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,14,7,5,6,11,8,10,9,12,15,16,23,18,22,21,17,19,24,20/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:16.5/rA:42cCCCCCCCCCCCCCCNN+O-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s8;s7;s11;s7s8;s5;s16;d7;d16;s11s12;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;s22;s23;/rC:-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-4.5299,3.4977,0;-3.2346,1.9602,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-5.1742,4.2625,0;-6.1587,4.0869,0;-2.7875,-2.264,0;-4.834,5.2029,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI38406_t0;ChEBI38406_t1;ChEBI60310_t0;ChEBI60310_t1;ChEBI90341_t0;ChEBI90341_t1;ChEBI90343_t0;ChEBI90343_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38406_t0.sdf