CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06365 (5808)

Formula C₂₆H₄₂N₄O₅

MW 490.64

InChIKey LBGFKUUHOPIEMA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.12648

PSA 137.47

MR 136.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.36997

PM7_Total_Energy_ev -5982.91198

PM7_Electronic_Energy_ev -50341.98642

PM7_Dipole_Debye 2.60503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 572.01

PM7_COSMO_Volue_cubic_ang 633.06

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 3.030649878841282

OPENEYE_Name ~{N}-[1-[(2~{R},3~{S},4~{S},5~{R})-3-cyano-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]hexadecanamide

SMILES C(#N)C1C(C(OC1n2ccc(nc2=O)NC(=O)CCCCCCCCCCCCCCC)CO)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1C#N)O)CO

InChI 1/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/f/h28H

InChI_3D 1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1

AuxInfo 1/1/N:11,14,16,18,20,22,24,26,25,23,21,19,17,15,12,2,3,1,13,7,9,4,6,8,10,5,27,30,28,29,35,32,34,31,33/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s7;s8;s7;;s6;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;t1;d4s5;s3s5s10;s4s6;d5;d6;s9s10;s8;s13;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s34;s35;/rC:1.7947,5.0869,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;14.7238,5.5024,0;2.5995,-1.4976,0;-2.0519,2.4533,0;13.8578,5.0024,0;3.4655,-.9976,0;12.9918,4.5024,0;4.3315,-.4976,0;12.1257,4.0024,0;5.1975,.0024,0;11.2597,3.5024,0;6.0636,.5024,0;10.3937,3.0024,0;6.9296,1.0024,0;9.5277,2.5024,0;7.7956,1.5024,0;8.6616,2.0024,0;2.2036,5.9995,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;14.9738,5.0694,0;14.4738,5.9354,0;15.1568,5.7524,0;2.8494,-1.9306,0;2.3495,-1.0646,0;-1.803,2.0196,0;-2.3009,2.8869,0;13.6078,5.4354,0;14.1078,4.5694,0;3.7155,-1.4306,0;3.2155,-.5646,0;12.7418,4.9354,0;13.2418,4.0694,0;4.5815,-.9306,0;4.0815,-.0646,0;11.8757,4.4354,0;12.3757,3.5694,0;5.4475,-.4306,0;4.9475,.4354,0;11.0097,3.9354,0;11.5097,3.0694,0;6.3136,.0694,0;5.8136,.9354,0;10.1437,3.4354,0;10.6437,2.5694,0;7.1796,.5694,0;6.6796,1.4354,0;9.2777,2.9354,0;9.7777,2.0694,0;8.0456,1.0694,0;7.5456,1.9354,0;8.4116,2.4354,0;8.9116,1.5694,0;.4344,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB06365

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.sdf

Formula	C₂₆H₄₂N₄O₅
MW	490.64
InChIKey	LBGFKUUHOPIEMA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.12648
PSA	137.47
MR	136.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.36997
PM7_Total_Energy_ev	-5982.91198
PM7_Electronic_Energy_ev	-50341.98642
PM7_Dipole_Debye	2.60503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	572.01
PM7_COSMO_Volue_cubic_ang	633.06
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	3.030649878841282
OPENEYE_Name	~{N}-[1-[(2~{R},3~{S},4~{S},5~{R})-3-cyano-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]hexadecanamide
SMILES	C(#N)C1C(C(OC1n2ccc(nc2=O)NC(=O)CCCCCCCCCCCCCCC)CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1C#N)O)CO
InChI	1/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/f/h28H
InChI_3D	1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1
AuxInfo	1/1/N:11,14,16,18,20,22,24,26,25,23,21,19,17,15,12,2,3,1,13,7,9,4,6,8,10,5,27,30,28,29,35,32,34,31,33/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s7;s8;s7;;s6;s9;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;t1;d4s5;s3s5s10;s4s6;d5;d6;s9s10;s8;s13;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s34;s35;/rC:1.7947,5.0869,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;14.7238,5.5024,0;2.5995,-1.4976,0;-2.0519,2.4533,0;13.8578,5.0024,0;3.4655,-.9976,0;12.9918,4.5024,0;4.3315,-.4976,0;12.1257,4.0024,0;5.1975,.0024,0;11.2597,3.5024,0;6.0636,.5024,0;10.3937,3.0024,0;6.9296,1.0024,0;9.5277,2.5024,0;7.7956,1.5024,0;8.6616,2.0024,0;2.2036,5.9995,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;14.9738,5.0694,0;14.4738,5.9354,0;15.1568,5.7524,0;2.8494,-1.9306,0;2.3495,-1.0646,0;-1.803,2.0196,0;-2.3009,2.8869,0;13.6078,5.4354,0;14.1078,4.5694,0;3.7155,-1.4306,0;3.2155,-.5646,0;12.7418,4.9354,0;13.2418,4.0694,0;4.5815,-.9306,0;4.0815,-.0646,0;11.8757,4.4354,0;12.3757,3.5694,0;5.4475,-.4306,0;4.9475,.4354,0;11.0097,3.9354,0;11.5097,3.0694,0;6.3136,.0694,0;5.8136,.9354,0;10.1437,3.4354,0;10.6437,2.5694,0;7.1796,.5694,0;6.6796,1.4354,0;9.2777,2.9354,0;9.7777,2.0694,0;8.0456,1.0694,0;7.5456,1.9354,0;8.4116,2.4354,0;8.9116,1.5694,0;.4344,-1.7476,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB06365
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06365.sdf