CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13034 (10795)

Formula C₂₆H₄₂N₆O₁₂S₂

MW 694.77

InChIKey WFZPJYYCTSHDJI-ZXEVEEAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 33

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.61

logP 0.2908

PSA 350.6

MR 166.331

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.16778

PM7_Total_Energy_ev -8778.962

PM7_Electronic_Energy_ev -98672.84861

PM7_Dipole_Debye 3.27126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 562.11

PM7_COSMO_Volue_cubic_ang 827.44

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.783715976331361

OPENEYE_Name (2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{R})-2-[[2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)CS)CC(=O)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CS)CC(=O)O)NC=O

InChI 1/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/f/h27-32,35,37,43H

InChI_3D 1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:10,11,12,16,14,17,19,18,15,13,20,1,26,22,24,21,25,23,2,7,8,3,4,6,5,9,28,27,29,31,30,32,33,34,39,42,40,43,35,36,38,37,41,44,45,46/E:(1,2)(35,36)(37,38)(43,44)/F:10,11,12,16,14,17,19,18,15,13,20,1,26,22,24,21,25,23,2,7,8,3,4,6,5,9,28,27,29,31,30,32,33,34,42,39,43,40,35,36,38,37,44,41,45,46/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s7;s8;s14;;;s17;;s3s15;s4s17;s5s20;s6s16;s9s18;s10s11s18;s1s22;s3s13;s2s23;s4s21;s5s24;s6s25;d1;d2;d3;d4;d5;d6;d7;d8;d9;s7;s8;s9;s20;s12s19;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s42;s43;s44;s45;/rC:;-2.866,-5.9641,0;-3.366,-3.366,0;-1.5,-1.866,0;-.866,-7.6962,0;-.366,-10.2942,0;-3.4641,-10.9282,0;-.366,-3.366,0;1.634,-8.5622,0;3.366,-9.5622,0;3.7321,-10.9282,0;-1.5,3.134,0;-3.366,-5.0981,0;-2.5981,-10.4282,0;-1.366,-3.366,0;-1.732,-9.9282,0;-1.5,.134,0;2,-9.9282,0;-1.5,1.134,0;-.5,-6.3301,0;-2.366,-3.366,0;-1.5,-.866,0;-1.366,-6.8301,0;-.866,-9.4282,0;1.134,-9.4282,0;2.866,-10.4282,0;-.5,-.866,0;-3.866,-4.2321,0;-1.866,-5.9641,0;-2.366,-2.366,0;-1.366,-8.5622,0;.634,-10.2942,0;1,0,0;-3.366,-6.8301,0;-3.866,-2.5,0;-.634,-2.366,0;.134,-7.6962,0;-.866,-11.1603,0;-4.3301,-10.4282,0;.134,-4.2321,0;1.134,-7.6962,0;-3.4641,-11.9282,0;.134,-2.5,0;2.634,-8.5622,0;.366,-5.8301,0;-1.5,2.134,0;-.25,.433,0;2.933,-9.3122,0;3.799,-9.8122,0;3.616,-9.1292,0;3.9821,-10.4952,0;3.4821,-11.3612,0;4.1651,-11.1782,0;-1,3.134,0;-2,3.134,0;-1.5,3.634,0;-2.933,-4.8481,0;-3.799,-5.3481,0;-2.8481,-9.9952,0;-2.3481,-10.8612,0;-1.366,-3.866,0;-1.366,-2.866,0;-1.982,-9.4952,0;-1.482,-10.3612,0;-2,.134,0;-1,.134,0;1.75,-10.3612,0;2.25,-9.4952,0;-1,1.134,0;-2,1.134,0;-.75,-5.8971,0;-.25,-6.7631,0;-2.366,-3.866,0;-2,-.866,0;-1.799,-7.0801,0;-.433,-9.1782,0;.701,-9.1782,0;2.616,-10.8612,0;-.25,-1.299,0;-4.366,-4.2321,0;-1.616,-5.5311,0;-2.799,-2.116,0;-1.866,-8.5622,0;.884,-10.7272,0;-3.8971,-12.1782,0;.634,-2.5,0;2.884,-8.1292,0;.366,-5.3301,0;

Duplicates DB13034

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.sdf

Formula	C₂₆H₄₂N₆O₁₂S₂
MW	694.77
InChIKey	WFZPJYYCTSHDJI-ZXEVEEAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	33
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.61
logP	0.2908
PSA	350.6
MR	166.331
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.16778
PM7_Total_Energy_ev	-8778.962
PM7_Electronic_Energy_ev	-98672.84861
PM7_Dipole_Debye	3.27126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	562.11
PM7_COSMO_Volue_cubic_ang	827.44
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.783715976331361
OPENEYE_Name	(2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{R})-2-[[2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)CS)CC(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CS)CC(=O)O)NC=O
InChI	1/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/f/h27-32,35,37,43H
InChI_3D	1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:10,11,12,16,14,17,19,18,15,13,20,1,26,22,24,21,25,23,2,7,8,3,4,6,5,9,28,27,29,31,30,32,33,34,39,42,40,43,35,36,38,37,41,44,45,46/E:(1,2)(35,36)(37,38)(43,44)/F:10,11,12,16,14,17,19,18,15,13,20,1,26,22,24,21,25,23,2,7,8,3,4,6,5,9,28,27,29,31,30,32,33,34,42,39,43,40,35,36,38,37,44,41,45,46/E:(1,2)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s7;s8;s14;;;s17;;s3s15;s4s17;s5s20;s6s16;s9s18;s10s11s18;s1s22;s3s13;s2s23;s4s21;s5s24;s6s25;d1;d2;d3;d4;d5;d6;d7;d8;d9;s7;s8;s9;s20;s12s19;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s42;s43;s44;s45;/rC:;-2.866,-5.9641,0;-3.366,-3.366,0;-1.5,-1.866,0;-.866,-7.6962,0;-.366,-10.2942,0;-3.4641,-10.9282,0;-.366,-3.366,0;1.634,-8.5622,0;3.366,-9.5622,0;3.7321,-10.9282,0;-1.5,3.134,0;-3.366,-5.0981,0;-2.5981,-10.4282,0;-1.366,-3.366,0;-1.732,-9.9282,0;-1.5,.134,0;2,-9.9282,0;-1.5,1.134,0;-.5,-6.3301,0;-2.366,-3.366,0;-1.5,-.866,0;-1.366,-6.8301,0;-.866,-9.4282,0;1.134,-9.4282,0;2.866,-10.4282,0;-.5,-.866,0;-3.866,-4.2321,0;-1.866,-5.9641,0;-2.366,-2.366,0;-1.366,-8.5622,0;.634,-10.2942,0;1,0,0;-3.366,-6.8301,0;-3.866,-2.5,0;-.634,-2.366,0;.134,-7.6962,0;-.866,-11.1603,0;-4.3301,-10.4282,0;.134,-4.2321,0;1.134,-7.6962,0;-3.4641,-11.9282,0;.134,-2.5,0;2.634,-8.5622,0;.366,-5.8301,0;-1.5,2.134,0;-.25,.433,0;2.933,-9.3122,0;3.799,-9.8122,0;3.616,-9.1292,0;3.9821,-10.4952,0;3.4821,-11.3612,0;4.1651,-11.1782,0;-1,3.134,0;-2,3.134,0;-1.5,3.634,0;-2.933,-4.8481,0;-3.799,-5.3481,0;-2.8481,-9.9952,0;-2.3481,-10.8612,0;-1.366,-3.866,0;-1.366,-2.866,0;-1.982,-9.4952,0;-1.482,-10.3612,0;-2,.134,0;-1,.134,0;1.75,-10.3612,0;2.25,-9.4952,0;-1,1.134,0;-2,1.134,0;-.75,-5.8971,0;-.25,-6.7631,0;-2.366,-3.866,0;-2,-.866,0;-1.799,-7.0801,0;-.433,-9.1782,0;.701,-9.1782,0;2.616,-10.8612,0;-.25,-1.299,0;-4.366,-4.2321,0;-1.616,-5.5311,0;-2.799,-2.116,0;-1.866,-8.5622,0;.884,-10.7272,0;-3.8971,-12.1782,0;.634,-2.5,0;2.884,-8.1292,0;.366,-5.3301,0;
Duplicates	DB13034
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13034.sdf