CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11810_p0_t1 (9529)

Formula C₂₉H₃₂N₁₀O₁₁S

MW 728.69

InChIKey YZSIZVRFVQKMJU-IWSWYCRZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 86

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 21

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.38

logP -1.8896

PSA 378.3

MR 178.255

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.81884

PM7_Total_Energy_ev -9286.02123

PM7_Electronic_Energy_ev -106246.31641

PM7_Dipole_Debye 8.22071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.584

PM7_LUMO_Energy_ev 2.375

PM7_COSMO_Area_square_ang 554.58

PM7_COSMO_Volue_cubic_ang 798.19

PM7_Electron_Affinity_ev -2.375

PM7_Ionization_Energy_ev 4.584

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -1.1045

PM7_Electronigativity_ev 1.1045

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 0.1753010849259951

OPENEYE_Name (2~{R})-5-[[(2~{S})-2-azaniumyl-3-[[(1~{S})-1-(carboxylatomethyl)-2-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-5-oxo-2-[[4-[(4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanoate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NCC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CC(=O)[O-])[NH3+])NCc2cnc3c(n2)c(=O)[nH]cn3

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]cn2)[NH3+])CC(=O)O

InChI 1/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/p-2/fC29H32N10O11S/h30,32,35,37-39H/q-2

InChI_3D 1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/p+1/t16-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,23,21,22,20,5,24,25,11,6,7,9,27,28,26,29,14,17,8,10,13,16,15,12,18,19,39,34,36,30,32,33,31,35,37,38,45,40,48,44,47,46,43,41,49,42,50,51/E:(1,2)(3,4)(41,42)(47,48)(49,50)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+O-O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;;s8;s6;;;;;;;s9;s14;s17;s21;;;s15s22;s16s24;s18s23;s19s25;s5d10;d8s9;s10d11;s11s12;s7s20;s13s28;s14s24;s16s26;s15s29;s27;s17;s18;s19;d12;d13;d14;d15;d16;d17;d18;d19;s25;s1;s2;s3;s4;s5;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s36;s37;s38;s39;s39;s39;s51;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;-5.2066,.9978,0;-8.6749,3.9929,0;-11.5406,3.7568,0;-10.9086,5.1237,0;-14.1408,5.2531,0;-5.576,3.3633,0;-11.9033,1.3902,0;-.8653,-.5012,0;-7.8082,3.4941,0;-13.2741,4.7543,0;-6.9415,2.9953,0;-9.5431,5.4916,0;-13.2698,1.7543,0;-12.4074,4.2555,0;-10.4098,5.9904,0;-6.0747,2.4966,0;-12.4045,2.2555,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-8.6764,4.9929,0;-11.9086,5.1223,0;-11.5392,2.7568,0;-11.2766,6.4892,0;-14.1423,6.2531,0;-4.576,3.3647,0;-10.9033,1.3916,0;2.6037,-1.4989,0;-6.0719,.4966,0;-9.5403,3.4916,0;-10.6753,4.258,0;-10.4074,4.2584,0;-15.0062,4.7518,0;-6.0772,4.2286,0;-12.4021,.5235,0;-14.1352,1.2531,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.0576,3.0607,0;-7.5588,3.9275,0;-13.5235,4.3209,0;-13.0247,5.1877,0;-7.1909,2.562,0;-6.6921,3.4287,0;-9.7925,5.0583,0;-9.2937,5.925,0;-13.0192,1.3216,0;-13.5205,2.187,0;-12.6568,3.8222,0;-10.1604,6.4238,0;-6.3241,2.0632,0;-12.6551,2.6882,0;3.9078,-.2479,0;-1.7299,-1.5025,0;-4.7753,2.2484,0;-8.2437,5.2435,0;-12.1592,5.5549,0;-11.1058,2.5074,0;-11.0272,6.9226,0;-11.7099,6.7386,0;-11.526,6.0558,0;-14.1344,.7531,0;

Duplicates DB11810_p0_t1;DB11810_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.sdf

Formula	C₂₉H₃₂N₁₀O₁₁S
MW	728.69
InChIKey	YZSIZVRFVQKMJU-IWSWYCRZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	86
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	21
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.38
logP	-1.8896
PSA	378.3
MR	178.255
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.81884
PM7_Total_Energy_ev	-9286.02123
PM7_Electronic_Energy_ev	-106246.31641
PM7_Dipole_Debye	8.22071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.584
PM7_LUMO_Energy_ev	2.375
PM7_COSMO_Area_square_ang	554.58
PM7_COSMO_Volue_cubic_ang	798.19
PM7_Electron_Affinity_ev	-2.375
PM7_Ionization_Energy_ev	4.584
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-1.1045
PM7_Electronigativity_ev	1.1045
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	0.1753010849259951
OPENEYE_Name	(2~{R})-5-[[(2~{S})-2-azaniumyl-3-[[(1~{S})-1-(carboxylatomethyl)-2-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-5-oxo-2-[[4-[(4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanoate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NCC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CC(=O)[O-])[NH3+])NCc2cnc3c(n2)c(=O)[nH]cn3
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]cn2)[NH3+])CC(=O)O
InChI	1/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/p-2/fC29H32N10O11S/h30,32,35,37-39H/q-2
InChI_3D	1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/p+1/t16-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,23,21,22,20,5,24,25,11,6,7,9,27,28,26,29,14,17,8,10,13,16,15,12,18,19,39,34,36,30,32,33,31,35,37,38,45,40,48,44,47,46,43,41,49,42,50,51/E:(1,2)(3,4)(41,42)(47,48)(49,50)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+O-O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;;s8;s6;;;;;;;s9;s14;s17;s21;;;s15s22;s16s24;s18s23;s19s25;s5d10;d8s9;s10d11;s11s12;s7s20;s13s28;s14s24;s16s26;s15s29;s27;s17;s18;s19;d12;d13;d14;d15;d16;d17;d18;d19;s25;s1;s2;s3;s4;s5;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s36;s37;s38;s39;s39;s39;s51;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;-5.2066,.9978,0;-8.6749,3.9929,0;-11.5406,3.7568,0;-10.9086,5.1237,0;-14.1408,5.2531,0;-5.576,3.3633,0;-11.9033,1.3902,0;-.8653,-.5012,0;-7.8082,3.4941,0;-13.2741,4.7543,0;-6.9415,2.9953,0;-9.5431,5.4916,0;-13.2698,1.7543,0;-12.4074,4.2555,0;-10.4098,5.9904,0;-6.0747,2.4966,0;-12.4045,2.2555,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-8.6764,4.9929,0;-11.9086,5.1223,0;-11.5392,2.7568,0;-11.2766,6.4892,0;-14.1423,6.2531,0;-4.576,3.3647,0;-10.9033,1.3916,0;2.6037,-1.4989,0;-6.0719,.4966,0;-9.5403,3.4916,0;-10.6753,4.258,0;-10.4074,4.2584,0;-15.0062,4.7518,0;-6.0772,4.2286,0;-12.4021,.5235,0;-14.1352,1.2531,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.0576,3.0607,0;-7.5588,3.9275,0;-13.5235,4.3209,0;-13.0247,5.1877,0;-7.1909,2.562,0;-6.6921,3.4287,0;-9.7925,5.0583,0;-9.2937,5.925,0;-13.0192,1.3216,0;-13.5205,2.187,0;-12.6568,3.8222,0;-10.1604,6.4238,0;-6.3241,2.0632,0;-12.6551,2.6882,0;3.9078,-.2479,0;-1.7299,-1.5025,0;-4.7753,2.2484,0;-8.2437,5.2435,0;-12.1592,5.5549,0;-11.1058,2.5074,0;-11.0272,6.9226,0;-11.7099,6.7386,0;-11.526,6.0558,0;-14.1344,.7531,0;
Duplicates	DB11810_p0_t1;DB11810_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t1.sdf