CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02146_p0 (2409)

Formula C₁₈H₃₀N₈O₆S

MW 486.55

InChIKey WDLCRTLULMGVMR-FWHXAHPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.68

logP 0.7216

PSA 246.85

MR 120.098

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.80458

PM7_Total_Energy_ev -6055.72834

PM7_Electronic_Energy_ev -55118.82619

PM7_Dipole_Debye 4.93017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 456.77

PM7_COSMO_Volue_cubic_ang 586.3

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.7019764666585693

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1(nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C)NCC

Canonical_SMILES CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C

InChI 1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/f/h20-23,28,31H

InChI_3D 1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1

AuxInfo 1/1/N:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,29,31,28,30,32,33/E:(2,3)(28,29)(31,32)/F:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,31,29,28,32,30,33/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s6;s11;s8;;s5s15;s7s13;s9s10;d1s2;s1d3;d2s3;s17;s1s14;s2s18;s5s12;s4s16;d4;d5;d6;d7;s6;s7;s3s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s23;s24;s25;s26;s31;s32;/rC:;.8675,-1.5027,0;1.735,0,0;4.3367,1.2244,0;5.1961,-1.0102,0;6.9223,-3.0153,0;6.3469,4.6826,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;4.8393,2.0889,0;6.0577,-2.5128,0;5.3418,2.9535,0;-.8704,1.4974,0;3.467,-.0051,0;4.3316,-.5077,0;5.8444,3.818,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;6.7089,3.3155,0;-.8675,.4974,0;.8675,-2.5027,0;5.1932,-2.0102,0;4.8341,.3569,0;3.3367,1.2273,0;6.0636,-.5128,0;7.7898,-2.5179,0;7.3469,4.6796,0;6.9193,-4.0153,0;5.8495,5.5501,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;4.407,2.3402,0;5.2715,1.8376,0;6.309,-2.0805,0;5.8065,-2.945,0;4.9095,3.2047,0;5.7741,2.7022,0;-.3704,1.4989,0;-.8719,1.9974,0;3.7183,.4272,0;3.2158,-.4374,0;4.0803,-.9399,0;5.4121,4.0693,0;2.1665,-3.2527,0;7.1427,3.5642,0;6.7074,2.8155,0;-1.2998,.2462,0;.4345,-2.7527,0;4.7594,-2.2589,0;5.3341,.3554,0;7.3516,-4.2666,0;6.1007,5.9823,0;

Duplicates DB02146_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.sdf

Formula	C₁₈H₃₀N₈O₆S
MW	486.55
InChIKey	WDLCRTLULMGVMR-FWHXAHPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.68
logP	0.7216
PSA	246.85
MR	120.098
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.80458
PM7_Total_Energy_ev	-6055.72834
PM7_Electronic_Energy_ev	-55118.82619
PM7_Dipole_Debye	4.93017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	456.77
PM7_COSMO_Volue_cubic_ang	586.3
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.7019764666585693
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1(nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C
InChI	1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/f/h20-23,28,31H
InChI_3D	1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1
AuxInfo	1/1/N:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,29,31,28,30,32,33/E:(2,3)(28,29)(31,32)/F:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,31,29,28,32,30,33/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s6;s11;s8;;s5s15;s7s13;s9s10;d1s2;s1d3;d2s3;s17;s1s14;s2s18;s5s12;s4s16;d4;d5;d6;d7;s6;s7;s3s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s23;s24;s25;s26;s31;s32;/rC:;.8675,-1.5027,0;1.735,0,0;4.3367,1.2244,0;5.1961,-1.0102,0;6.9223,-3.0153,0;6.3469,4.6826,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;4.8393,2.0889,0;6.0577,-2.5128,0;5.3418,2.9535,0;-.8704,1.4974,0;3.467,-.0051,0;4.3316,-.5077,0;5.8444,3.818,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;6.7089,3.3155,0;-.8675,.4974,0;.8675,-2.5027,0;5.1932,-2.0102,0;4.8341,.3569,0;3.3367,1.2273,0;6.0636,-.5128,0;7.7898,-2.5179,0;7.3469,4.6796,0;6.9193,-4.0153,0;5.8495,5.5501,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;4.407,2.3402,0;5.2715,1.8376,0;6.309,-2.0805,0;5.8065,-2.945,0;4.9095,3.2047,0;5.7741,2.7022,0;-.3704,1.4989,0;-.8719,1.9974,0;3.7183,.4272,0;3.2158,-.4374,0;4.0803,-.9399,0;5.4121,4.0693,0;2.1665,-3.2527,0;7.1427,3.5642,0;6.7074,2.8155,0;-1.2998,.2462,0;.4345,-2.7527,0;4.7594,-2.2589,0;5.3341,.3554,0;7.3516,-4.2666,0;6.1007,5.9823,0;
Duplicates	DB02146_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p0.sdf