CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04295 (4608)

Formula C₁₄H₁₈N₂O₇

MW 326.31

InChIKey JSBCZGSPFATCOV-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.09

logP -1.2923

PSA 148.35

MR 75.2891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.48333

PM7_Total_Energy_ev -4402.06824

PM7_Electronic_Energy_ev -30636.09428

PM7_Dipole_Debye 7.3779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 329.5

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -5.529

PM7_Electronigativity_ev 5.529

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 3.2856664875322443

OPENEYE_Name ~{N}-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamoyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/f/h15-16H

InChI_3D 1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,12,10,9,11,7,13,8,15,16,23,21,20,22,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;s11;s12;s7s8;s8s13;d7;d8;s12s13;s9;s10;s11;s14;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;.9192,4.1479,0;1.2132,2.441,0;-.7061,4.7467,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.4119,4.2328,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates DB04295

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.sdf

Formula	C₁₄H₁₈N₂O₇
MW	326.31
InChIKey	JSBCZGSPFATCOV-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.09
logP	-1.2923
PSA	148.35
MR	75.2891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.48333
PM7_Total_Energy_ev	-4402.06824
PM7_Electronic_Energy_ev	-30636.09428
PM7_Dipole_Debye	7.3779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	329.5
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-5.529
PM7_Electronigativity_ev	5.529
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	3.2856664875322443
OPENEYE_Name	~{N}-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamoyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/f/h15-16H
InChI_3D	1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,12,10,9,11,7,13,8,15,16,23,21,20,22,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;s11;s12;s7s8;s8s13;d7;d8;s12s13;s9;s10;s11;s14;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;.9192,4.1479,0;1.2132,2.441,0;-.7061,4.7467,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.4119,4.2328,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	DB04295
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04295.sdf