CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07432 (6879)

Formula C₁₇H₂₃N₃O₇

MW 381.38

InChIKey ITVRELFVFCOUMV-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.4103

PSA 149.71

MR 94.6348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.62353

PM7_Total_Energy_ev -5023.02889

PM7_Electronic_Energy_ev -38590.45187

PM7_Dipole_Debye 2.68939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 398.09

PM7_COSMO_Volue_cubic_ang 432.42

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.5469171270718234

OPENEYE_Name [(~{Z})-[(3~{R},4~{R},5~{S},6~{R})-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-ylidene]amino] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)ON=C2C(C(C(C(O2)CO)O)O)NC(=O)CCC

Canonical_SMILES CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO

InChI 1/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/f/h18-19H

InChI_3D 1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1

AuxInfo 1/1/N:14,17,1,2,3,15,4,5,16,6,13,8,10,12,11,7,9,19,20,18,26,21,25,24,22,23,27/E:(4,5)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;;s8;s13;s14s15;w7;s6s9;s8s10;d8;d9;s7s13;s11;s12;s16;s9s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s24;s25;s26;/rC:-5.2199,5.9951,0;-4.3568,6.5002,0;-5.2199,4.995,0;-3.4848,6.0001,0;-4.3479,4.495,0;-3.4759,4.995,0;-.8675,1.5027,0;-2.4473,-1.3237,0;-2.6054,3.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4679,-4.1447,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1277,-3.2044,0;-1.735,2.0001,0;-2.6084,4.4976,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-3.47,2.995,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.7379,3.0001,0;-5.6537,6.2438,0;-4.359,7.0001,0;-5.6525,4.7444,0;-3.0533,6.2527,0;-4.3479,3.995,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.9978,-4.3148,0;-3.638,-4.6149,0;-3.9381,-3.9746,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;-2.1761,4.7489,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB07432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.sdf

Formula	C₁₇H₂₃N₃O₇
MW	381.38
InChIKey	ITVRELFVFCOUMV-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.4103
PSA	149.71
MR	94.6348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.62353
PM7_Total_Energy_ev	-5023.02889
PM7_Electronic_Energy_ev	-38590.45187
PM7_Dipole_Debye	2.68939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	398.09
PM7_COSMO_Volue_cubic_ang	432.42
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.5469171270718234
OPENEYE_Name	[(~{Z})-[(3~{R},4~{R},5~{S},6~{R})-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-ylidene]amino] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)ON=C2C(C(C(C(O2)CO)O)O)NC(=O)CCC
Canonical_SMILES	CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/f/h18-19H
InChI_3D	1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1
AuxInfo	1/1/N:14,17,1,2,3,15,4,5,16,6,13,8,10,12,11,7,9,19,20,18,26,21,25,24,22,23,27/E:(4,5)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;;s8;s13;s14s15;w7;s6s9;s8s10;d8;d9;s7s13;s11;s12;s16;s9s18;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s24;s25;s26;/rC:-5.2199,5.9951,0;-4.3568,6.5002,0;-5.2199,4.995,0;-3.4848,6.0001,0;-4.3479,4.495,0;-3.4759,4.995,0;-.8675,1.5027,0;-2.4473,-1.3237,0;-2.6054,3.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4679,-4.1447,0;-2.7875,-2.264,0;1.4725,3.1448,0;-3.1277,-3.2044,0;-1.735,2.0001,0;-2.6084,4.4976,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-3.47,2.995,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.7379,3.0001,0;-5.6537,6.2438,0;-4.359,7.0001,0;-5.6525,4.7444,0;-3.0533,6.2527,0;-4.3479,3.995,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.9978,-4.3148,0;-3.638,-4.6149,0;-3.9381,-3.9746,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;-2.1761,4.7489,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB07432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07432.sdf