CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13303_s0 (11031)

Formula C₂₀H₂₇N₃O₆

MW 405.45

InChIKey QHZQILHUJDRDAI-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.6604

PSA 128.03

MR 111.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.96486

PM7_Total_Energy_ev -5152.77592

PM7_Electronic_Energy_ev -44287.82004

PM7_Dipole_Debye 3.46346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 416.3

PM7_COSMO_Volue_cubic_ang 489.15

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.9509004634506004

OPENEYE_Name [(1~{S})-1-(butoxymethyl)-2-[(5~{S})-5-ethyl-2,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl]ethyl] carbamate

SMILES c1ccc(cc1)C2(C(=O)NC(=O)N(C2=O)CC(COCCCC)OC(=O)N)CC

Canonical_SMILES CCCCOC[C@H](CN1C(=O)NC(=O)[C@](C1=O)(CC)c1ccccc1)OC(=O)N

InChI 1/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/f/h22H,21H2

InChI_3D 1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20-/m0/s1

AuxInfo 1/1/N:13,12,15,14,16,1,2,3,4,5,18,17,19,6,20,7,8,10,9,11,23,21,22,24,25,27,26,29,28/E:(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7s8;;;s11s12;s13;s15;;s16;;s17s19;s7s9;s8s9s17;s10;d7;d8;d9;d10;s10s20;s18s19;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.9667,-.1384,0;;-.9358,-2.5859,0;8.6575,-4.0096,0;-.5955,-1.6456,0;7.7921,-3.5084,0;6.9268,-3.0072,0;2.6001,-.5012,0;6.0615,-2.506,0;4.3308,-1.5036,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;5.4679,.7269,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;5.4655,-1.0052,0;3.9667,-.1371,0;5.1961,-2.0048,0;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;8.9081,-3.5769,0;8.4069,-4.4422,0;9.0901,-4.2602,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;7.5415,-3.9411,0;8.0427,-3.0757,0;6.6762,-3.4399,0;7.1774,-2.5745,0;2.3495,-.9339,0;2.8507,-.0685,0;5.8109,-2.9387,0;6.3121,-2.0733,0;4.5814,-1.0709,0;4.0802,-1.9363,0;3.2149,-1.4351,0;.8674,2.0126,0;5.2185,1.1602,0;5.9679,.7262,0;

Duplicates DB13303_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.sdf

Formula	C₂₀H₂₇N₃O₆
MW	405.45
InChIKey	QHZQILHUJDRDAI-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.6604
PSA	128.03
MR	111.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.96486
PM7_Total_Energy_ev	-5152.77592
PM7_Electronic_Energy_ev	-44287.82004
PM7_Dipole_Debye	3.46346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	416.3
PM7_COSMO_Volue_cubic_ang	489.15
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.9509004634506004
OPENEYE_Name	[(1~{S})-1-(butoxymethyl)-2-[(5~{S})-5-ethyl-2,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl]ethyl] carbamate
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)N(C2=O)CC(COCCCC)OC(=O)N)CC
Canonical_SMILES	CCCCOC[C@H](CN1C(=O)NC(=O)[C@](C1=O)(CC)c1ccccc1)OC(=O)N
InChI	1/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/f/h22H,21H2
InChI_3D	1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)/t15-,20-/m0/s1
AuxInfo	1/1/N:13,12,15,14,16,1,2,3,4,5,18,17,19,6,20,7,8,10,9,11,23,21,22,24,25,27,26,29,28/E:(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7s8;;;s11s12;s13;s15;;s16;;s17s19;s7s9;s8s9s17;s10;d7;d8;d9;d10;s10s20;s18s19;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.9667,-.1384,0;;-.9358,-2.5859,0;8.6575,-4.0096,0;-.5955,-1.6456,0;7.7921,-3.5084,0;6.9268,-3.0072,0;2.6001,-.5012,0;6.0615,-2.506,0;4.3308,-1.5036,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;5.4679,.7269,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;5.4655,-1.0052,0;3.9667,-.1371,0;5.1961,-2.0048,0;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;8.9081,-3.5769,0;8.4069,-4.4422,0;9.0901,-4.2602,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;7.5415,-3.9411,0;8.0427,-3.0757,0;6.6762,-3.4399,0;7.1774,-2.5745,0;2.3495,-.9339,0;2.8507,-.0685,0;5.8109,-2.9387,0;6.3121,-2.0733,0;4.5814,-1.0709,0;4.0802,-1.9363,0;3.2149,-1.4351,0;.8674,2.0126,0;5.2185,1.1602,0;5.9679,.7262,0;
Duplicates	DB13303_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13303_s0.sdf