CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08704 (8327)

Formula C₁₈H₂₅N₃O₇

MW 395.41

InChIKey NUNQIQQEEPOGDJ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 4

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 1.69

logP 0.8004

PSA 149.71

MR 99.4418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.56241

PM7_Total_Energy_ev -5172.98564

PM7_Electronic_Energy_ev -40569.94204

PM7_Dipole_Debye 2.64211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 418.13

PM7_COSMO_Volue_cubic_ang 454.24

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.548835069644296

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

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

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

InChI 1/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/f/h19-20H

InChI_3D 1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

AuxInfo 1/1/N:14,17,18,1,2,3,4,5,15,16,6,13,8,10,12,11,7,9,20,21,19,27,22,26,25,23,24,28/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;;s8;s13;s14;s15s17;w7;s6s9;s8s10;d8;d9;s7s13;s11;s12;s16;s9s19;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s25;s26;s27;/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;-2.1922,-.6184,0;-2.6054,3.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.1531,-3.0993,0;-2.5324,-1.5588,0;1.4725,3.1448,0;-3.2128,-3.4395,0;-2.8726,-2.4991,0;-1.735,2.0001,0;-2.6084,4.4976,0;-1.2077,-.4429,0;-2.8364,.1464,0;-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;-4.3232,-3.5694,0;-3.983,-2.6291,0;-4.6233,-2.9292,0;-2.0622,-1.7289,0;-3.0025,-1.3887,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7426,-3.6096,0;-3.3829,-3.9096,0;-2.4024,-2.6692,0;-3.3428,-2.329,0;-2.1761,4.7489,0;-.8856,-.8253,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB08704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.sdf

Formula	C₁₈H₂₅N₃O₇
MW	395.41
InChIKey	NUNQIQQEEPOGDJ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	4
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	1.69
logP	0.8004
PSA	149.71
MR	99.4418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.56241
PM7_Total_Energy_ev	-5172.98564
PM7_Electronic_Energy_ev	-40569.94204
PM7_Dipole_Debye	2.64211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	418.13
PM7_COSMO_Volue_cubic_ang	454.24
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.548835069644296
OPENEYE_Name	[(~{Z})-[(3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)tetrahydropyran-2-ylidene]amino] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)ON=C2C(C(C(C(O2)CO)O)O)NC(=O)CCCC
Canonical_SMILES	CCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/f/h19-20H
InChI_3D	1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
AuxInfo	1/1/N:14,17,18,1,2,3,4,5,15,16,6,13,8,10,12,11,7,9,20,21,19,27,22,26,25,23,24,28/E:(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;;s8;s13;s14;s15s17;w7;s6s9;s8s10;d8;d9;s7s13;s11;s12;s16;s9s19;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s25;s26;s27;/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;-2.1922,-.6184,0;-2.6054,3.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.1531,-3.0993,0;-2.5324,-1.5588,0;1.4725,3.1448,0;-3.2128,-3.4395,0;-2.8726,-2.4991,0;-1.735,2.0001,0;-2.6084,4.4976,0;-1.2077,-.4429,0;-2.8364,.1464,0;-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;-4.3232,-3.5694,0;-3.983,-2.6291,0;-4.6233,-2.9292,0;-2.0622,-1.7289,0;-3.0025,-1.3887,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7426,-3.6096,0;-3.3829,-3.9096,0;-2.4024,-2.6692,0;-3.3428,-2.329,0;-2.1761,4.7489,0;-.8856,-.8253,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB08704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08704.sdf