CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05644_p0_t1 (5529)

Formula C₁₆H₂₉N₄O₆

MW 373.43

InChIKey SZWIAFVYPPMZML-UBIPEZEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 0.7973

PSA 144.21

MR 104.773

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.54074

PM7_Total_Energy_ev -4867.61208

PM7_Electronic_Energy_ev -36885.14779

PM7_Dipole_Debye 3.58535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.9

PM7_LUMO_Energy_ev -4.83

PM7_COSMO_Area_square_ang 411.26

PM7_COSMO_Volue_cubic_ang 440.76

PM7_Electron_Affinity_ev 4.83

PM7_Ionization_Energy_ev 12.9

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -8.865

PM7_Electronigativity_ev 8.865

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 9.73831784386617

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

SMILES C1(=O)NC(=[NH+]CN1C2CC(C(O2)CO)O)NC(=O)OCCCCCCC

Canonical_SMILES CCCCCCCOC(=O)NC1=[NH]CN(C(=O)N1)[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)/p+1/fC16H29N4O6/h17-19H/q+1

InChI_3D 1S/C16H29N4O6/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/h11-13,17,21-22H,2-10H2,1H3,(H,18,23)(H,19,24)/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:9,11,12,13,14,15,16,4,10,5,6,7,8,2,1,3,19,17,20,18,25,24,21,22,26,23/F:m/rA:55cCCCCCCCCCCCCCCCCNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;;s7;s9;s11;s12;s13;s14;s15;s1s2;s1s5s8;d2s5;s2s3;d1;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;s17;s19;s20;s24;s25;/rC:;.8675,-1.5027,0;1.7335,-3.0027,0;.6556,3.2349,0;1.735,0,0;1.5223,3.7369,0;2.2691,3.0696,0;.8675,2.2577,0;8.6617,-6.0027,0;3.7869,2.1984,0;7.7957,-5.5027,0;6.9297,-5.0027,0;6.0637,-4.5027,0;5.1976,-4.0027,0;4.3316,-3.5027,0;3.4656,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;1.7335,-4.0027,0;1.8622,2.1511,0;2.8192,4.9118,0;4.6541,1.7005,0;2.5996,-2.5027,0;.4512,3.6912,0;.1806,3.0789,0;1.9079,.4692,0;2.2272,-.0878,0;1.2275,4.1408,0;2.5617,3.475,0;.3703,2.2044,0;8.9117,-5.5697,0;8.4117,-6.4357,0;9.0947,-6.2527,0;3.5379,1.7647,0;4.0358,2.632,0;7.5457,-5.9357,0;8.0457,-5.0697,0;6.6797,-5.4357,0;7.1797,-4.5697,0;5.8137,-4.9357,0;6.3137,-4.0697,0;4.9476,-4.4357,0;5.4476,-3.5697,0;4.0816,-3.9357,0;4.5816,-3.0697,0;3.2156,-3.4357,0;3.7156,-2.5697,0;-.4326,-1.2558,0;2.1676,-1.2558,0;.4345,-2.7527,0;2.7138,5.4006,0;4.6554,1.2005,0;

Duplicates DB05644_p0_t1;DB05644_p7_t0;DB05644_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.sdf

Formula	C₁₆H₂₉N₄O₆
MW	373.43
InChIKey	SZWIAFVYPPMZML-UBIPEZEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	0.7973
PSA	144.21
MR	104.773
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.54074
PM7_Total_Energy_ev	-4867.61208
PM7_Electronic_Energy_ev	-36885.14779
PM7_Dipole_Debye	3.58535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.9
PM7_LUMO_Energy_ev	-4.83
PM7_COSMO_Area_square_ang	411.26
PM7_COSMO_Volue_cubic_ang	440.76
PM7_Electron_Affinity_ev	4.83
PM7_Ionization_Energy_ev	12.9
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-8.865
PM7_Electronigativity_ev	8.865
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	9.73831784386617
OPENEYE_Name	heptyl ~{N}-[5-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-3-ium-2-yl]carbamate
SMILES	C1(=O)NC(=[NH+]CN1C2CC(C(O2)CO)O)NC(=O)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)NC1=[NH]CN(C(=O)N1)[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)/p+1/fC16H29N4O6/h17-19H/q+1
InChI_3D	1S/C16H29N4O6/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/h11-13,17,21-22H,2-10H2,1H3,(H,18,23)(H,19,24)/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:9,11,12,13,14,15,16,4,10,5,6,7,8,2,1,3,19,17,20,18,25,24,21,22,26,23/F:m/rA:55cCCCCCCCCCCCCCCCCNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;;s7;s9;s11;s12;s13;s14;s15;s1s2;s1s5s8;d2s5;s2s3;d1;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;s17;s19;s20;s24;s25;/rC:;.8675,-1.5027,0;1.7335,-3.0027,0;.6556,3.2349,0;1.735,0,0;1.5223,3.7369,0;2.2691,3.0696,0;.8675,2.2577,0;8.6617,-6.0027,0;3.7869,2.1984,0;7.7957,-5.5027,0;6.9297,-5.0027,0;6.0637,-4.5027,0;5.1976,-4.0027,0;4.3316,-3.5027,0;3.4656,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;1.7335,-4.0027,0;1.8622,2.1511,0;2.8192,4.9118,0;4.6541,1.7005,0;2.5996,-2.5027,0;.4512,3.6912,0;.1806,3.0789,0;1.9079,.4692,0;2.2272,-.0878,0;1.2275,4.1408,0;2.5617,3.475,0;.3703,2.2044,0;8.9117,-5.5697,0;8.4117,-6.4357,0;9.0947,-6.2527,0;3.5379,1.7647,0;4.0358,2.632,0;7.5457,-5.9357,0;8.0457,-5.0697,0;6.6797,-5.4357,0;7.1797,-4.5697,0;5.8137,-4.9357,0;6.3137,-4.0697,0;4.9476,-4.4357,0;5.4476,-3.5697,0;4.0816,-3.9357,0;4.5816,-3.0697,0;3.2156,-3.4357,0;3.7156,-2.5697,0;-.4326,-1.2558,0;2.1676,-1.2558,0;.4345,-2.7527,0;2.7138,5.4006,0;4.6554,1.2005,0;
Duplicates	DB05644_p0_t1;DB05644_p7_t0;DB05644_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05644_p0_t1.sdf