CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04229_p7 (4543)

Formula C₁₈H₃₁N₅O₈S₂

MW 509.59

InChIKey MRDWXQKAAKNXSP-RWIBFIRSNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -9.61

logP -3.3971

PSA 258.62

MR 125.762

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.65319

PM7_Total_Energy_ev -6279.66979

PM7_Electronic_Energy_ev -58051.52793

PM7_Dipole_Debye 15.89912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.668

PM7_LUMO_Energy_ev 3.88

PM7_COSMO_Area_square_ang 449.25

PM7_COSMO_Volue_cubic_ang 607.89

PM7_Electron_Affinity_ev -3.88

PM7_Ionization_Energy_ev 3.668

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev 0.106

PM7_Electronigativity_ev -0.106

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 0.0014886062533121358

OPENEYE_Name 2-[2-[carboxylatomethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]ammonio]acetate

SMILES C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NCCS)CC(=O)[O-])NCCS

Canonical_SMILES SCCNC(=O)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O

InChI 1/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)/p-2/fC18H31N5O8S2/h19-21H/q-2

InChI_3D 1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)/p+1

AuxInfo 1/1/N:15,16,13,14,11,12,17,18,6,7,10,8,9,1,2,5,3,4,19,20,23,21,22,24,25,28,31,26,29,27,30,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29,30,31)(32,33)/gE:(1,2)(4,5)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;;;s15;s16;s1s15;s2s16;s6s8s11;s7s9s12;s10s13s14;d1;d2;d3;d4;d5;s3;s4;s5;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s32;s33;s23;/rC:;-8,-3.4641,0;0,-3.4641,0;-8,0,0;-4,.2679,0;-.5,-.866,0;-7.5,-2.5981,0;-.5,-2.5981,0;-7.5,-.866,0;-4,-.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;0,1.7321,0;-8,-5.1962,0;.5,2.5981,0;-8.5,-6.0622,0;-.5,.866,0;-7.5,-4.3301,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,0,0;-9,-3.4641,0;-.5,-4.3301,0;-7.5,.866,0;-3.134,.7679,0;1,-3.4641,0;-9,0,0;-4.866,.7679,0;1,3.4641,0;-9,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-3.5,-.7321,0;-4.5,-.7321,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;.433,1.4821,0;-.433,1.9821,0;-8.433,-4.9462,0;-7.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;-8.067,-6.3122,0;-8.933,-5.8122,0;-1,.866,0;-7,-4.3301,0;.75,3.8971,0;-8.75,-7.3612,0;-4,-2.2321,0;

Duplicates DB04229_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.sdf

Formula	C₁₈H₃₁N₅O₈S₂
MW	509.59
InChIKey	MRDWXQKAAKNXSP-RWIBFIRSNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-9.61
logP	-3.3971
PSA	258.62
MR	125.762
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.65319
PM7_Total_Energy_ev	-6279.66979
PM7_Electronic_Energy_ev	-58051.52793
PM7_Dipole_Debye	15.89912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.668
PM7_LUMO_Energy_ev	3.88
PM7_COSMO_Area_square_ang	449.25
PM7_COSMO_Volue_cubic_ang	607.89
PM7_Electron_Affinity_ev	-3.88
PM7_Ionization_Energy_ev	3.668
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	0.106
PM7_Electronigativity_ev	-0.106
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	0.0014886062533121358
OPENEYE_Name	2-[2-[carboxylatomethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NCCS)CC(=O)[O-])NCCS
Canonical_SMILES	SCCNC(=O)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O
InChI	1/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)/p-2/fC18H31N5O8S2/h19-21H/q-2
InChI_3D	1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)/p+1
AuxInfo	1/1/N:15,16,13,14,11,12,17,18,6,7,10,8,9,1,2,5,3,4,19,20,23,21,22,24,25,28,31,26,29,27,30,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29,30,31)(32,33)/gE:(1,2)(4,5)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;;;s15;s16;s1s15;s2s16;s6s8s11;s7s9s12;s10s13s14;d1;d2;d3;d4;d5;s3;s4;s5;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s32;s33;s23;/rC:;-8,-3.4641,0;0,-3.4641,0;-8,0,0;-4,.2679,0;-.5,-.866,0;-7.5,-2.5981,0;-.5,-2.5981,0;-7.5,-.866,0;-4,-.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;0,1.7321,0;-8,-5.1962,0;.5,2.5981,0;-8.5,-6.0622,0;-.5,.866,0;-7.5,-4.3301,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,0,0;-9,-3.4641,0;-.5,-4.3301,0;-7.5,.866,0;-3.134,.7679,0;1,-3.4641,0;-9,0,0;-4.866,.7679,0;1,3.4641,0;-9,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-3.5,-.7321,0;-4.5,-.7321,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;.433,1.4821,0;-.433,1.9821,0;-8.433,-4.9462,0;-7.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;-8.067,-6.3122,0;-8.933,-5.8122,0;-1,.866,0;-7,-4.3301,0;.75,3.8971,0;-8.75,-7.3612,0;-4,-2.2321,0;
Duplicates	DB04229_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04229_p7.sdf