CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05644_p0_t0 (5528)

Formula C₁₆H₂₈N₄O₆

MW 372.42

InChIKey SZWIAFVYPPMZML-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 0.5831

PSA 132.72

MR 103.81

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.91918

PM7_Total_Energy_ev -4859.91238

PM7_Electronic_Energy_ev -36442.83109

PM7_Dipole_Debye 9.40809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 410.78

PM7_COSMO_Volue_cubic_ang 440.07

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.430641140485034

OPENEYE_Name heptyl ~{N}-[3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-1,2-dihydro-1,3,5-triazin-6-yl]carbamate

SMILES C1(=NC(=O)N(CN1)C2CC(C(O2)CO)O)NC(=O)OCCCCCCC

Canonical_SMILES CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@@H]([C@H](O1)CO)O

InChI 1/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/f/h17,19H

InChI_3D 1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:9,11,12,13,14,15,16,4,10,5,6,7,8,1,2,3,18,17,20,19,25,24,21,22,26,23/F:m/rA:54cCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;;s7;s9;s11;s12;s13;s14;s15;d1s2;s1s5;s2s5s8;s1s3;d2;d3;s7s8;s6;s10;s3s16;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s24;s25;/rC:;.8675,-1.5027,0;-.8704,1.4974,0;3.9887,-2.5556,0;1.735,0,0;4.8574,-2.0573,0;4.6544,-1.0765,0;3.2493,-1.8824,0;-1.7586,8.9949,0;4.6613,.6735,0;-1.7556,7.9949,0;-1.7527,6.9949,0;-1.7497,5.9949,0;-1.7468,4.9949,0;-1.7438,3.9949,0;-1.7409,2.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;-.0059,2,0;3.6556,-.9683,0;6.5242,-1.524,0;4.6652,1.6734,0;-1.7379,1.9949,0;4.2811,-2.9612,0;3.6156,-2.8884,0;1.9079,.4692,0;2.2272,-.0878,0;5.0591,-2.5148,0;5.1519,-1.0266,0;2.954,-2.2859,0;-2.2586,8.9934,0;-1.2586,8.9963,0;-1.7601,9.4948,0;4.1613,.6754,0;5.1613,.6715,0;-1.2556,7.9963,0;-2.2556,7.9934,0;-1.2527,6.9963,0;-2.2527,6.9934,0;-1.2497,5.9963,0;-2.2497,5.9934,0;-1.2468,4.9963,0;-2.2468,4.9934,0;-1.2438,3.9963,0;-2.2438,3.9934,0;-1.2409,2.9964,0;-2.2409,2.9934,0;.8675,1.0077,0;-1.2998,.2462,0;6.8943,-1.8602,0;4.2332,1.9251,0;

Duplicates DB05644_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.sdf

Formula	C₁₆H₂₈N₄O₆
MW	372.42
InChIKey	SZWIAFVYPPMZML-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	0.5831
PSA	132.72
MR	103.81
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.91918
PM7_Total_Energy_ev	-4859.91238
PM7_Electronic_Energy_ev	-36442.83109
PM7_Dipole_Debye	9.40809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	410.78
PM7_COSMO_Volue_cubic_ang	440.07
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.430641140485034
OPENEYE_Name	heptyl ~{N}-[3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-oxo-1,2-dihydro-1,3,5-triazin-6-yl]carbamate
SMILES	C1(=NC(=O)N(CN1)C2CC(C(O2)CO)O)NC(=O)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@@H]([C@H](O1)CO)O
InChI	1/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/f/h17,19H
InChI_3D	1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24)/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:9,11,12,13,14,15,16,4,10,5,6,7,8,1,2,3,18,17,20,19,25,24,21,22,26,23/F:m/rA:54cCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;;s7;s9;s11;s12;s13;s14;s15;d1s2;s1s5;s2s5s8;s1s3;d2;d3;s7s8;s6;s10;s3s16;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s24;s25;/rC:;.8675,-1.5027,0;-.8704,1.4974,0;3.9887,-2.5556,0;1.735,0,0;4.8574,-2.0573,0;4.6544,-1.0765,0;3.2493,-1.8824,0;-1.7586,8.9949,0;4.6613,.6735,0;-1.7556,7.9949,0;-1.7527,6.9949,0;-1.7497,5.9949,0;-1.7468,4.9949,0;-1.7438,3.9949,0;-1.7409,2.9949,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;-.0059,2,0;3.6556,-.9683,0;6.5242,-1.524,0;4.6652,1.6734,0;-1.7379,1.9949,0;4.2811,-2.9612,0;3.6156,-2.8884,0;1.9079,.4692,0;2.2272,-.0878,0;5.0591,-2.5148,0;5.1519,-1.0266,0;2.954,-2.2859,0;-2.2586,8.9934,0;-1.2586,8.9963,0;-1.7601,9.4948,0;4.1613,.6754,0;5.1613,.6715,0;-1.2556,7.9963,0;-2.2556,7.9934,0;-1.2527,6.9963,0;-2.2527,6.9934,0;-1.2497,5.9963,0;-2.2497,5.9934,0;-1.2468,4.9963,0;-2.2468,4.9934,0;-1.2438,3.9963,0;-2.2438,3.9934,0;-1.2409,2.9964,0;-2.2409,2.9934,0;.8675,1.0077,0;-1.2998,.2462,0;6.8943,-1.8602,0;4.2332,1.9251,0;
Duplicates	DB05644_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t0.sdf